All Stories

  1. Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach
  2. Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation
  3. Data-Driven, Explainable Machine Learning Model for Predicting Volatile Organic Compounds’ Standard Vaporization Enthalpy
  4. Exploring hydrogen binding and activation on transition metal-modified circumcoronene
  5. Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches
  6. Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study
  7. Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction
  8. Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts
  9. Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts
  10. Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations
  11. Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models
  12. In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design
  13. Optimizing drug discovery using multitasking models for quantitative structure–biological effect relationships: an update of the literature
  14. Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
  15. Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols
  16. Designing multi-target drugs for the treatment of major depressive disorder
  17. Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD
  18. Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors
  19. MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug–Enzyme Interactions
  20. Computational Modeling on Binding Interactions of Cyclodextrin s with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications
  21. Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study
  22. Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors
  23. In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus
  24. Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study
  25. First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers
  26. A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation
  27. An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
  28. Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni–Cu-Based Catalysts
  29. Structural behavior of monomer of SARS-CoV-2 spike protein during initial stage of adsorption on graphene
  30. Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases
  31. Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation
  32. Molecular simulations of interfacial systems: challenges, applications and future perspectives
  33. Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures
  34. Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field
  35. Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study
  36. Molecular dynamic study of alcohol-based deep eutectic solvents
  37. Ionic liquid–metal interface: The origins of capacitance peaks
  38. QSAR-Co-X: an open source toolkit for multitarget QSAR modelling
  39. AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery
  40. Insights into the catalytic activity of trimetallic Al/Zn/Cu surfaces for the water gas shift reaction
  41. Light alcohols reforming towards renewable hydrogen production on multicomponent catalysts
  42. New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches
  43. Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach
  44. Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin β-lactam antibiotic drugs
  45. Molecularly imprinted polymer-based electrochemical sensors for environmental analysis
  46. First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces
  47. Medical Social Networks, Epidemiology and Health Systems
  48. Handbook of Research on Determining the Reliability of Online Assessment and Distance Learning
  49. Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid–Au Interface
  50. Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study
  51. Supported Vanadium Catalysts: Heterogeneous Molecular Complexes, Electrocatalysis and Biomass Transformation
  52. PTML Multi-Label Algorithms: Models, Software, and Applications
  53. Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures
  54. Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches
  55. Computational modeling on mitochondrial channel nanotoxicity
  56. New Mechanistic Insights on Carbon Nanotubes Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches
  57. Developing a Multi-target Model to Predict the Activity of Monoamine Oxidase A and B Drugs
  58. Understanding the Binding Specificity of G-Protein Coupled Receptors toward G-Proteins and Arrestins: Application to the Dopamine Receptor Family
  59. Covalent Functionalization of Graphene with PAMAM Dendrimer and Its Implications on Graphene’s Dispersion and Cytotoxicity
  60. Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity
  61. Drugs, Achievements and Educational Systems: Predictive Models for Society and Education through Speculative Data
  62. A unified in silico model based on perturbation theory for assessing the genotoxicity of metal oxide nanoparticles
  63. Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study
  64. Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents
  65. Interaction of Coumarin Phytoestrogens with ERα and ERβ: A Molecular Dynamics Simulation Study
  66. Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode
  67. Computational and experimental study of propeline: A choline chloride based deep eutectic solvent
  68. Importance of Data Curation in QSAR Studies Especially While Modeling Large-Size Datasets
  69. On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs
  70. Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization
  71. Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study
  72. Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents
  73. Alignment-Free Method to Predict Enzyme Classes and Subclasses
  74. New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques
  75. From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling
  76. On the role of the surface charge plane position at Au(hkl)–BMImPF6 interfaces
  77. Structural and energetic evolution of fibrinogen toward to the betablocker interactions
  78. Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool
  79. CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring
  80. Local structure and hydrogen bonding in liquid γ-butyrolactone and propylene carbonate: A molecular dynamics simulation
  81. Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity
  82. Distance Angle Descriptors of the Interionic and Ion–Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study
  83. Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study
  84. Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach
  85. QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
  86. PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms
  87. Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)
  88. Improving Vibrational Mode Interpretation Using Bayesian Regression
  89. MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors
  90. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
  91. Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors
  92. Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study
  93. In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson’s Disease
  94. QSAR modelling: a therapeutic patent review 2010-present
  95. Cetuximab and the Head and Neck Squamous Cell Cancer
  96. Looking for New Inhibitors for the Epidermal Growth Factor Receptor
  97. Editorial: Head and Neck Cancer: Recent Findings and New Targets
  98. Exploring rare chemical phenomena using fractional nuclear charges: The cis- effect in N2 F2
  99. Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach
  100. Author Correction: Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies
  101. A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
  102. A further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells
  103. Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study
  104. Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases
  105. A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene
  106. Enhancement of differential double layer capacitance and charge accumulation by tuning the composition of ionic liquids mixtures
  107. Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study
  108. Mixed Self-Assembled Monolayers on Gold Nanoparticles: Synthesis, Properties, and Applications
  109. Mr. Silva and Patient Zero: A Medical Social Network and Data Visualization Information System
  110. On the thickness of the double layer in ionic liquids
  111. Water dissociation on multimetallic catalysts
  112. Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study
  113. New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics
  114. Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands
  115. Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold
  116. Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies
  117. From flamingo dance to (desirable) drug discovery: a nature-inspired approach
  118. Computer-Aided Drug Design Approaches to Study Key Therapeutic Targets in Alzheimer’s Disease
  119. Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory
  120. Consensus strategy in genes prioritization and combined bioinformatics analysis for preeclampsia pathogenesis
  121. Erratum to: Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins
  122. Advanced In Silico Approaches for Drug Discovery: Mining Information from Multiple Biological and Chemical Data Through mtk- QSBER and pt-QSPR Strategies
  123. De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles
  124. Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads
  125. Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study
  126. Rational Design of Multi-Target Estrogen Receptors ERα and ERβ by QSAR Approaches
  127. Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations
  128. Biopolymers for Medical Applications
  129. Fragment-based in silico modeling of multi-target inhibitors against breast cancer-related proteins
  130. Ruthenium–Platinum Catalysts and Direct Methanol Fuel Cells (DMFC): A Review of Theoretical and Experimental Breakthroughs
  131. Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study
  132. Prediction of metallic nanotube reactivity for H2O activation
  133. Machine Learning Approach to Predict Enzyme Subclasses
  134. Speeding Up the Virtual Design and Screening of Therapeutic Peptides
  135. QSAR-Based Studies of Nanomaterials in the Environment
  136. QSAR-Based Studies of Nanomaterials in the Environment
  137. Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations
  138. Predictors of satisfaction in patient with silicone breast implants and its association with drug intake habits
  139. Probing the Hypothesis of SAR Continuity Restoration by the Removal of Activity Cliffs Generators in QSAR
  140. Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties
  141. A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces
  142. Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
  143. Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity
  144. Striped gold nanoparticles: New insights from molecular dynamics simulations
  145. Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis
  146. Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers
  147. Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study
  148. First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
  149. Efficient and biologically relevant consensus strategy for Parkinson’s disease gene prioritization
  150. Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis
  151. Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Polanyi relationship for O–H bond cleavage
  152. A computational study of the interaction of graphene structures with biomolecular units
  153. Measurement artifacts identified in the UV–vis spectroscopic study of adduct formation within the context of molecular imprinting of naproxen
  154. Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes
  155. On the effects of the basis set superposition error on the change of QTAIM charges in adduct formation. Application to complexes between morphine and cocaine and their main metabolites
  156. Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study
  157. Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
  158. Molecular Dynamics Simulations of Poly(ethylene oxide) Grafted onto Silica Immersed in Melt of Homopolymers
  159. Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts
  160. Molecular Dynamics Study of the Gold/Ionic Liquids Interface
  161. Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria
  162. Quinoxaline, its derivatives and applications: A State of the Art review
  163. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
  164. Computer-Aided Discovery in Antimicrobial Research: In Silico Model for Virtual Screening of Potent and Safe Anti-Pseudomonas Agents
  165. Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein–Protein and Protein–Nucleic Acid Interfaces
  166. Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements
  167. Multitasking models for quantitative structure–biological effect relationships: current status and future perspectives to speed up drug discovery
  168. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
  169. Simple descriptors for assessing the outcome of aza-Diels–Alder reactions
  170. Computational modeling in nanomedicine: prediction of multiple antibacterial profiles of nanoparticles using a quantitative structure–activity relationship perturbation model
  171. QSAR-Based Studies of Nanomaterials in the Environment
  172. Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold
  173. Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions
  174. Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions
  175. Chemoinformatics for medicinal chemistry:in silicomodel to enable the discovery of potent and safer anti-cocci agents
  176. A General ANN-Based Multitasking Model for the Discovery of Potent and Safer Antibacterial Agents
  177. Molecular Dynamics Simulations of Complex Mixtures Aimed at the Preparation of Naproxen-Imprinted Xerogels
  178. Effects of Axial Coordination on Immobilized Mn(salen) Catalysts
  179. Review of Current Chemoinformatic Tools for Modeling Important Aspects of CYPsmediated Drug Metabolism. Integrating Metabolism Data with Other Biological Profiles to Enhance Drug Discovery
  180. How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold? A molecular dynamics study
  181. Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
  182. Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect
  183. Computer-aided nanotoxicology: assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach
  184. Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces
  185. Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements
  186. How reliable is the ReaxFF Potential for Describing the Structure of Alkanethiols on Gold? A Molecular Dynamics Study
  187. Dermic diffusion and stratum corneum: A state of the art review of mathematical models
  188. Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
  189. Prediction of the Estrogen Receptor Binding Affinity for both hERα and hERβ by QSAR Approaches
  190. Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites
  191. Simultaneous Virtual Prediction of Anti-Escherichia coli Activities and ADMET Profiles: A Chemoinformatic Complementary Approach for High-Throughput Screening
  192. Charge distribution in Mn(salen) complexes
  193. Principal component analysis of Mn(salen) catalysts
  194. Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations
  195. Editorial (Thematic Issue: Current Tendencies in Antimicrobial Research: Medicinal Chemistry of Antibacterial Agents and Advances in the Use of Computational Methodologies)
  196. Evolution of Graph Theory-Based QSAR Methods and their Applications to the Search for New Antibacterial Agents
  197. Editorial (Thematic Issue: Nosocomial Infections: An Increasing Challenge to Medicinal Chemistry)
  198. Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid–Liquid Interface with Computer Simulations
  199. Model for High-Throughput Screening of Multitarget Drugs in Chemical Neurosciences: Synthesis, Assay, and Theoretic Study of Rasagiline Carbamates
  200. Chemoinformatics Profiling of Ionic Liquids—Uncovering Structure-Cytotoxicity Relationships With Network-like Similarity Graphs
  201. Chemoinformatics Profiling of Ionic Liquids—Automatic and Chemically Interpretable Cytotoxicity Profiling, Virtual Screening, and Cytotoxicophore Identification
  202. 3D-QSAR Methodologies and Molecular Modeling in Bioinformatics for the Search of Novel Anti-HIV Therapies: Rational Design of Entry Inhibitors
  203. Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS
  204. DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Stepped Gold Surfaces
  205. DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms
  206. Recent Advances on QSAR-Based Profiling of Agonist and Antagonist A3 Adenosine Receptor Ligands
  207. Aza-Diels–Alder addition of cyclopentadiene to propynyliminoglyoxylates
  208. Unified Multi-target Approach for the Rational in silico Design of Anti-bladder Cancer Agents
  209. Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals
  210. Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives
  211. TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases
  212. Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline)
  213. New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs
  214. A DFT study of the NO dissociation on gold surfaces doped with transition metals
  215. Desirability-based Multi-criteria Virtual Screening of Selective Antimicrobial Cyclic β-Hairpin Cationic Peptidomimetics
  216. Multi-Target Inhibitors for Proteins Associated with Alzheimer: In Silico Discovery using Fragment-Based Descriptors
  217. Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach
  218. Computational and Experimental Study of the Effect of PEG in the Preparation of Damascenone-Imprinted Xerogels
  219. Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors
  220. QSAR Studies of PTP1B Inhibitors: 1, 2-Naphthoquinone Derivatives
  221. Desirability-Based Multi-Objective QSAR in Drug Discovery
  222. QSAR Studies of PTP1B Inhibitors: Recent Advances and Perspectives
  223. Discovery of MAO-B Inhibitors - Present Status and Future Directions Part I: Oxygen Heterocycles and Analogs
  224. In Silico Discovery and Virtual Screening of Multi-Target Inhibitors for Proteins in Mycobacterium tuberculosis
  225. Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents
  226. Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents
  227. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles
  228. Bridging Chemical and Biological Space: QSAR Probing Using 3D Molecular Descriptors
  229. QSAR, Complex Networks, Principal Components and Partial Order Analysis of Drug Cardiotoxicity with Proteome Mass- Spectra Topological Indices
  230. Overview of QSAR Modelling in Rational Drug Design
  231. Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach
  232. Chemoinformatics in Multi-target Drug Discovery for Anti-cancer Therapy: In Silico Design of Potent and Versatile Anti-brain Tumor Agents
  233. Discovery of Anti-Alzheimer Agents: Current Ligand-Based Approaches toward the Design of Acetylcholinesterase Inhibitors
  234. Unraveling the mechanism of the NO reduction by CO on gold based catalysts
  235. Water Dissociation on Bimetallic Surfaces: General Trends
  236. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces
  237. The Impact of Triamcinolone Acetonide in Early Breast Capsule Formation in a Rabbit Model
  238. Recent Advances on A3 Adenosine Receptor Antagonists by QSAR Tools
  239. Role of Ligand-Based Drug Design Methodologies toward the Discovery of New Anti- Alzheimer Agents: Futures Perspectives in Fragment-Based Ligand Design
  240. Computer-Aided Drug Design Methodologies Toward the Design of Anti-Hepatitis C Agents
  241. Molecular Dynamics Study of Poly(Ethylene Oxide) Chains Densely Grafted on Siloxane Surface in Dry Conditions
  242. A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods
  243. Bacterial Resistance
  244. Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study
  245. A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection
  246. Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics
  247. Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads
  248. Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping
  249. Affinity prediction on A3 adenosine receptor antagonists: The chemometric approach
  250. Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents
  251. Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models
  252. Molecular Dynamics Study of Water Interacting with Siloxane Surface Modified by Poly(ethylene oxide) Chains
  253. Animal Model of Implant Capsular Contracture: Effects of Chitosan
  254. On the theoretical understanding of the unexpected O2activation by nanoporous gold
  255. Solvation Free Energy Profile of the SCN– Ion across the Water–1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study
  256. Effects of Coagulase-Negative Staphylococci and Fibrin on Breast Capsule Formation in a Rabbit Model
  257. Response to “Comment on ‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’” [J. Chem. Phys. 134, ...
  258. Molecular Dynamics Study of Hydrated Poly(ethylene oxide) Chains Grafted on Siloxane Surface
  259. Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study
  260. Molecular Dynamics Simulations of Pregelification Mixtures for the Production of Imprinted Xerogels
  261. Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol
  262. Application of Bioinformatics for the Search of Novel Anti-Viral Therapies: Rational Design of Anti-Herpes Agents
  263. Effects of Fibrin, Thrombin, and Blood on Breast Capsule Formation in a Preclinical Model
  264. DFT study on the NO oxidation on a flat gold surface model
  265. Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides
  266. What does an ionic liquid surface really look like? Unprecedented details from molecular simulations
  267. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting
  268. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions
  269. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles
  270. Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional
  271. On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes
  272. Long-Term Follow-Up of Breast Capsule Contracture Rates in Cosmetic and Reconstructive Cases
  273. Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis
  274. A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces. 1. Surface Site Distributions
  275. DFT study on the reaction of NO oxidation on a stepped gold surface
  276. QSAR models to predict mutagenicity of acrylates, methacrylates and α,β-unsaturated carbonyl compounds
  277. Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking
  278. Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4′-thioadenosines A3 Adenosine Receptor Agonists
  279. Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces
  280. Water adsorption and dissociation on the Au(321) stepped surface
  281. Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach
  282. Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols
  283. Design, Synthesis, and Evaluation of Antineoplastic Activity of Novel Carbocyclic Nucleosides
  284. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds
  285. QSPR modelling with the topological substructural molecular design approach: β-cyclodextrin complexation
  286. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper
  287. On the Electronic Structure of Cocaine and its Metabolites
  288. Stereoselectivity of the aza-Diels–Alder reaction between cyclopentadiene and protonated phenylethylimine derived from glyoxylates. A density functional theory study
  289. Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin?
  290. The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study
  291. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica
  292. Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
  293. A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)
  294. Convenient QSAR model for predicting the complexation of structurally diverse compounds with β-cyclodextrins
  295. Applications of 2D Descriptors in Drug Design: A DRAGON Tale
  296. Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptor and its Application in Computational Chemistry
  297. Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
  298. Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries
  299. Quantitative Proteome–Property Relationships (QPPRs). Part 1: Finding biomarkers of organic drugs with mean Markov connectivity indices of spiral networks of blood mass spectra
  300. Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case
  301. DFT Study of the CO Oxidation on the Au(321) Surface
  302. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds☆Species: Rat; Sex: Male; Route of administration: Water
  303. Gas-phase molecular structure and energetics of anionic silicates
  304. Redox properties of the calcium chelator Fura-2 in mimetic biomembranes
  305. QSAR modeling of the rodent carcinogenicity of nitrocompounds
  306. 3D-MEDNEs: An Alternative “in Silico” Technique for Chemical Research in Toxicology. 2. Quantitative Proteome−Toxicity Relationships (QPTR) based on Mass Spectrum Spiral Entropy
  307. Quantitative Structure−Carcinogenicity Relationship for Detecting Structural Alerts in Nitroso Compounds: Species, Rat; Sex, Female; Route of Administration, Gavage
  308. Molecular Dynamics Study of the Interface between Water and 2-Nitrophenyl Octyl Ether
  309. Probing of the Voltammetric Features of Graphite Electrodes Modified with Mercaptoundecanoic Acid Stabilized Gold Nanoparticles
  310. DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms
  311. Coupling of Cyclic Voltammetry and Electrochemical Impedance Spectroscopy for Probing the Thermodynamics of Facilitated Ion Transfer Reactions Exhibiting Chemical Kinetic Hindrances
  312. Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Mesoporous Silicas
  313. Intrinsic Structure and Dynamics of the Water/Nitrobenzene Interface
  314. Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study
  315. QTAIM electron density study of natural chalcones
  316. Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
  317. Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity
  318. Voltammetric Insights in the Transfer of Ionizable Drugs Across Biomimetic Membranes - Recent Achievements
  319. Computational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine
  320. Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds
  321. A DFT study of the chemisorption of methoxy on clean and low oxygen precovered Ru(0001) surfaces
  322. Probing the Anticancer Activity of Nucleoside Analogues:  A QSAR Model Approach Using an Internally Consistent Training Set
  323. Ab initio and density functional study of a caffeic acid amide
  324. Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions
  325. Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water
  326. β-Nitrostyrene derivatives as potential antibacterial agents: A structure–property–activity relationship study
  327. Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene
  328. Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
  329. A Comparative Study of the Anion Transfer Kinetics Across a Water/Nitrobenzene Interface by Means of Electrochemical Impedance Spectroscopy and Square-Wave Voltammetry at Thin Organic Film-Modified Electrodes
  330. Experimental and DFT study of the aza-Diels–Alder reaction between cyclopentadiene and protonated benzylimine derivated from glyoxylates
  331. Electrochemical Study of Ion Transfer of Acetylcholine Across the Interface of Water and a Lipid-Modified 1,2-Dichloroethane
  332. Enzymatic formation of ions and their detection at a three-phase electrode
  333. Fermi resonance coupling in the C–H stretching region of methoxide adsorbed on clean Ru(001): a combined RAIRS and theoretical study
  334. Phenolic acid derivatives with potential anticancer properties––a structure–activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids
  335. Toward the prediction of the activity of antioxidants: Experimental and theoretical study of the gas-phase acidities of flavonoids
  336. Interfacial Tension Behaviour of Water/Hydrocarbon Liquid–Liquid Interfaces: A Molecular Dynamics Simulation
  337. A direct classical trajectory study of the acetone photodissociation on the triplet surface
  338. Direct dynamics study of the photodissociation of triplet propanal at threshold
  339. Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides
  340. Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile
  341. A direct DFT dynamics study of the photodissociation of triplet acetaldehyde
  342. A Theoretical Study of the Gas-Phase Pyrolysis of 2-Azidoacetic Acid
  343. Molecular Simulation of the Interface between Two Immiscible Electrolyte Solutions
  344. Quantum and simulation studies of X−(H2O)n systems
  345. Influence of interionic separation in electron transfer reactions
  346. Molecular dynamics simulation of the water/1,2-dichloroethane interface
  347. Simulation of the electron transfer process Cu2+ + Cu+ ⇌ Cu+ + Cu2+ in aqueous solution
  348. Light metal ions in water: Quantal and classical simulations for 7Li+
  349. Simulation of water solutions of Ni2+ at infinite dilution
  350. Ab initiocopper-water interaction potential for the simulation of aqueous solutions
  351. Analysis of the interaction energy in the Cu+-H2O and Cl?-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections
  352. The structure of molten CsAu: ab initio and Monte Carlo study
  353. The role of many-body interactions in the stability of hydrated Cu2+ clusters
  354. The Cu+–H2O interaction potential and its application to the study of [Cu(H2O)n]+clusters at different temperatures