All Stories

  1. Ground-State Destabilization Controls the Selectivity of a Cofactor-Free Decarboxylase

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  2. Ground-State Destabilization Controls the Selectivity of a Cofactor-Free Decarboxylase

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  3. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  4. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  5. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • The Journal of Organic Chemistry, April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  6. Intervention strategies against COVID-19 and their estimated impact on Swedish healthcare capacity

    Article • April 2020, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  7. Manipulating Conformational Dynamics To Repurpose Ancient Proteins for Modern Catalytic Functions

    Article • ACS Catalysis, March 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  8. Recent Advances in Understanding Biological GTP Hydrolysis through Molecular Simulation

    Article • ACS Omega, February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  9. Short and simple sequences favored the emergence of N-helix phospho-ligand binding sites in the first enzymes

    Article • Proceedings of the National Academy of Sciences, February 2020, Proceedings of the National Academy of Sciences

    Shina Caroline Lynn Kamerlin

  10. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  11. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  12. Enhancing a de novo enzyme activity by computationally-focused ultra-low-throughput screening

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin, Dr. Jose A. Gavira

  13. The role of ligand-gated conformational changes in enzyme catalysis

    Article • Biochemical Society Transactions, October 2019, Portland Press Ltd.

    Shina Caroline Lynn Kamerlin

  14. Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, September 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  15. GTP Hydrolysis Without an Active Site Base: A Unifying Mechanism for Ras and Related GTPases

    Article • Journal of the American Chemical Society, June 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  16. Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di- and Tri-Hydroxypentanones

    Article • The Journal of Organic Chemistry, May 2019, American Chemical Society (ACS)

    Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  17. Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds

    Article • The Journal of Physical Chemistry Letters, April 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  18. Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

    Article • The Journal of Physical Chemistry B, April 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  19. Cryptic genetic variation shapes the adaptive evolutionary potential of enzymes

    Article • eLife, February 2019, eLife

    Shina Caroline Lynn Kamerlin

  20. Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase ε

    Article • Nature Communications, January 2019, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  21. Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies

    Article • Biochemistry, January 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  22. Higher-order epistatic networks underlie the evolutionary fitness landscape of a xenobiotic-degrading enzyme

    Article • December 2018, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  23. Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case

    Article • Journal of the American Chemical Society, October 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  24. Enhancing the Steroid Sulfatase Activity of the Arylsulfatase from Pseudomonas aeruginosa

    Article • ACS Catalysis, August 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  25. Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases

    Article • ACS Catalysis, July 2018, American Chemical Society (ACS)

    Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  26. Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset

    Article • Proceedings of the National Academy of Sciences, July 2018, Proceedings of the National Academy of Sciences

    Shina Caroline Lynn Kamerlin

  27. Publisher Correction: Evolution of chalcone isomerase from a noncatalytic ancestor

    Article • Nature Chemical Biology, May 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  28. Evolution of chalcone isomerase from a noncatalytic ancestor

    Article • Nature Chemical Biology, April 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  29. Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

    Article • ACS Omega, April 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  30. Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme

    Article • IUCrJ, March 2018, International Union of Crystallography

    Dr Shina Caroline Lynn Kamerlin, Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  31. Role of Ligand-Driven Conformational Changes in Enzyme Catalysis: Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, March 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  32. Challenges and advances in the computational modeling of biological phosphate hydrolysis

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  33. Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase

    Article • Organic & Biomolecular Chemistry, January 2018, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  34. Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis: Implications for Biotherapeutic Engineering

    Article • Journal of the American Chemical Society, November 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  35. Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions

    Article • The Journal of Physical Chemistry Letters, October 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  36. Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase

    Article • ACS Catalysis, August 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  37. Micelle Maker: An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations

    Article • ACS Omega, August 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  38. DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template: A Free Energy Perturbation Study

    Article • The Journal of Physical Chemistry B, July 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  39. Enzyme Architecture: Modeling the Operation of a Hydrophobic Clamp in Catalysis by Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, July 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  40. Active Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes: The Case of Serum Paraoxonase 1

    Article • Journal of the American Chemical Society, January 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  41. Simulating the reactions of substituted pyridinio-N-phosphonates with pyridine as a model for biological phosphoryl transfer

    Article • Organic & Biomolecular Chemistry, January 2017, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  42. Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, October 2016, Royal Society Publishing

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  43. Where are the female science professors? A personal perspective

    Article • F1000Research, June 2016, Faculty of 1000, Ltd.

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  44. Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer

    Article • Biochemistry, May 2016, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  45. Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  46. Laboratory evolved variant R-C1B1D33E6 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  47. Laboratory evolved variant R-C1B1D33 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  48. Promiscuity and electrostatic flexibility in the alkaline phosphatase superfamily

    Article • Current Opinion in Structural Biology, April 2016, Elsevier

    Shina Caroline Lynn Kamerlin

  49. Conserved Motifs in Different Classes of GTPases Dictate their Specific Modes of Catalysis

    Article • ACS Catalysis, February 2016, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  50. Linking coupled motions and entropic effects to the catalytic activity of 2-deoxyribose-5-phosphate aldolase (DERA)

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  51. Conformational diversity and enantioconvergence in potato epoxide hydrolase 1

    Article • Organic & Biomolecular Chemistry, January 2016, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  52. Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome

    Article • Scientific Reports, October 2015, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  53. structure of an H300N mutant of potato epoxide hydrolase, StEH1

    Article • September 2015, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  54. Modeling the mechanisms of biological GTP hydrolysis

    Article • Archives of Biochemistry and Biophysics, September 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  55. Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes

    Article • ACS Catalysis, August 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  56. Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily

    Article • Journal of the American Chemical Society, July 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  57. Development and Application of a Nonbonded Cu2+ Model That Includes the Jahn–Teller Effect

    Article • The Journal of Physical Chemistry Letters, June 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  58. Faculty Opinions recommendation of Comparative laboratory evolution of ordered and disordered enzymes.

    Article • June 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  59. Faculty Opinions recommendation of Site-specific protonation kinetics of acidic side chains in proteins determined by pH-dependent carboxyl (13)C NMR relaxation.

    Article • May 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  60. Recent advances in QM/MM free energy calculations using reference potentials

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, May 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  61. Faculty Opinions recommendation of Structure of the key species in the enzymatic oxidation of methane to methanol.

    Article • April 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  62. Catalytic Stimulation by Restrained Active-Site Floppiness—The Case of High Density Lipoprotein-Bound Serum Paraoxonase-1

    Article • Journal of Molecular Biology, March 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  63. Theoretical modelling of epigenetically modified DNA sequences

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  64. Resolving Apparent Conflicts between Theoretical and Experimental Models of Phosphate Monoester Hydrolysis

    Article • Journal of the American Chemical Society, January 2015, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  65. The Conformation of a Catalytic Loop Is Central to GTPase Activity on the Ribosome

    Article • Biochemistry, January 2015, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  66. How valence bond theory can help you understand your (bio)chemical reaction

    Article • Chemical Society Reviews, January 2015, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  67. Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  68. Faculty Opinions recommendation of New reactions and products resulting from alternative interactions between the P450 enzyme and redox partners.

    Article • December 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  69. Understanding the structural and dynamic consequences of DNA epigenetic modifications: Computational insights into cytosine methylation and hydroxymethylation

    Article • Epigenetics, December 2014, Taylor & Francis

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  70. Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

    Article • Proteins Structure Function and Bioinformatics, November 2014, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  71. Faculty Opinions recommendation of A new family of iron-dependent halogenases acts on freestanding substrates.

    Article • November 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  72. Challenges in computational studies of enzyme structure, function and dynamics

    Article • Journal of Molecular Graphics and Modelling, November 2014, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  73. Faculty Opinions recommendation of Direct evidence for a covalent ene adduct intermediate in NAD(P)H-dependent enzymes.

    Article • October 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  74. Faculty Opinions recommendation of Physics-based method to validate and repair flaws in protein structures.

    Article • September 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  75. Editorial overview: Mechanisms: Chemical and computational probes of biological mechanism

    Article • Current Opinion in Chemical Biology, August 2014, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  76. Faculty Opinions recommendation of Membrane-integral pyrophosphatase subfamily capable of translocating both Na+ and H+.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  77. Faculty Opinions recommendation of DNA-mediated signaling by proteins with 4Fe-4S clusters is necessary for genomic integrity.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  78. Faculty Opinions recommendation of Connectivity between catalytic landscapes of the metallo-β-lactamase superfamily.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  79. Faculty Opinions recommendation of Enzyme architecture: deconstruction of the enzyme-activating phosphodianion interactions of orotidine 5'-monophosphate decarboxylase.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  80. Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

    Article • The Journal of Physical Chemistry, April 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  81. The Alkaline Hydrolysis of Sulfonate Esters: Challenges in Interpreting Experimental and Theoretical Data

    Article • The Journal of Organic Chemistry, April 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  82. Concerted or Stepwise: How Much Do Free-Energy Landscapes Tell Us about the Mechanisms of Elimination Reactions?

    Article • The Journal of Organic Chemistry, February 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  83. Energetics of activation of GTP hydrolysis on the ribosome

    Article • Nature Communications, April 2013, Springer Science + Business Media

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  84. Cellular Polyamines Promote Amyloid-Beta (Aβ) Peptide Fibrillation and Modulate the Aggregation Pathways

    Article • ACS Chemical Neuroscience, March 2013, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  85. Why nature really chose phosphate

    Article • Quarterly Reviews of Biophysics, January 2013, Cambridge University Press

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  86. Modeling catalytic promiscuity in the alkaline phosphatase superfamily

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  87. Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting

    Article • Theoretical Chemistry Accounts, November 2012, Springer Science + Business Media

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  88. Computational Study of the p K a Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  89. Computational Protein Engineering: Bridging the Gap between Rational Design and Laboratory Evolution

    Article • International Journal of Molecular Sciences, September 2012, MDPI AG

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  90. Base-Catalyzed Dehydration of 3-Substituted Benzene cis -1,2-Dihydrodiols: Stabilization of a Cyclohexadienide Anion Intermediate by Negative Aromatic Hyperconjugation

    Article • Journal of the American Chemical Society, August 2012, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  91. Catalytic promiscuity inPseudomonas aeruginosaarylsulfatase as an example of chemistry-driven protein evolution

    Article • FEBS Letters, April 2012, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  92. Examining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase: A comparison to analogous phosphatases

    Article • Proteins Structure Function and Bioinformatics, January 2012, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  93. Theoretical Comparison of p -Nitrophenyl Phosphate and Sulfate Hydrolysis in Aqueous Solution: Implications for Enzyme-Catalyzed Sulfuryl Transfer

    Article • The Journal of Organic Chemistry, November 2011, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  94. Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions

    Article • Proceedings of the National Academy of Sciences, August 2011, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  95. Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks

    Article • The Journal of Physical Chemistry, June 2011, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  96. Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems

    Article • Annual Review of Physical Chemistry, May 2011, Annual Reviews

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  97. Multiscale modeling of biological functions

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  98. The effect of leaving group on mechanistic preference in phosphate monoester hydrolysis

    Article • Organic & Biomolecular Chemistry, January 2011, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  99. The empirical valence bond model: theory and applications

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, January 2011, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  100. On Catalytic Preorganization in Oxyanion Holes: Highlighting the Problems with the Gas-Phase Modeling of Oxyanion Holes and Illustrating the Need for Complete Enzyme Models

    Article • The Journal of Organic Chemistry, October 2010, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  101. Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

    Article • FEBS Letters, April 2010, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  102. Reply to Karplus: Conformational dynamics have no role in the chemical step

    Article • Proceedings of the National Academy of Sciences, April 2010, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  103. Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

    Article • Proceedings of the National Academy of Sciences, February 2010, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  104. An analysis of all the relevant facts and arguments indicates that enzyme catalysis does not involve large contributions from nuclear tunneling

    Article • Journal of Physical Organic Chemistry, January 2010, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  105. Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  106. The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  107. On the Energetics of ATP Hydrolysis in Solution

    Article • The Journal of Physical Chemistry, November 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  108. At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

    Article • Proteins Structure Function and Bioinformatics, November 2009, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  109. Enzyme millisecond conformational dynamics do not catalyze the chemical step

    Article • Proceedings of the National Academy of Sciences, October 2009, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  110. Correction to A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases

    Article • Biochemistry, August 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  111. On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

    Article • The Journal of Physical Chemistry, August 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  112. A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases

    Article • Biochemistry, June 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  113. Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

    Article • ChemPhysChem, May 2009, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  114. Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of p K a , Redox Reactions and Solvation Free Energies †

    Article • The Journal of Physical Chemistry, February 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  115. Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack

    Article • The Journal of Organic Chemistry, September 2008, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  116. Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies

    Article • ChemPhysChem, August 2008, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  117. On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution †

    Article • Biochemistry, March 2008, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  118. A molecular dynamics study of WPD-loop flexibility in PTP1B

    Article • Biochemical and Biophysical Research Communications, May 2007, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  119. The role of metal ions in phosphate ester hydrolysis

    Article • Organic & Biomolecular Chemistry, January 2007, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  120. A targeted molecular dynamics study of WPD loop movement in PTP1B

    Article • Biochemical and Biophysical Research Communications, July 2006, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin