Lynn Kamerlin
Professor
Publications
Displaying of publications. Sorted by year, then title.
Scholars in peril : when being a scientist can land you in jail (or worse)
Shina Caroline Lynn Kamerlin
(2022) EMBO Reports, 23
Journal article (comment)A Structural View into the Complexity of Carbon Dioxide Fixation
Robert Kourist, Shina Caroline Lynn Kamerlin
(2022) ACS Central Science, 8 p.1040-1042
Journal articleLate-termination of pregnancy for medical reasons : when abortion isn't really by choice
Shina Caroline Lynn Kamerlin
(2022) EMBO Reports, 23
Journal article (comment)Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase
Martin Pfeiffer, Rory M Crean, Catia Moreira, Antonietta Parracino, Gustav Oberdorfer, et al.
(2022) ACS Catalysis, 12 p.3357-3370
Journal articleFrom flying cats to dancing proteins
Shina Caroline Lynn Kamerlin
(2022) Nature reviews. Chemistry, 6
ReviewHow to write a successful postdoc application - the PI perspective
Shina Caroline Lynn Kamerlin
(2021) EMBO Reports, 22
Journal article (comment)Prenatal genetic screening and the evolving quest for "perfect babies" : at what cost for genetic diversity?
Shina Caroline Lynn Kamerlin
(2021) EMBO Reports, 22
Journal article (comment)The N-terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition
Marina Corbella, Qinghua Liao, Cátia Moreira, Antonietta Parracino, Peter M Kasson, et al.
(2021) The Journal of Physical Chemistry Part B, 125 p.6791-6806
Journal articleAcademic motherhood - what happens when you can't make it happen?
Shina Caroline Lynn Kamerlin
(2021) EMBO Reports, 22
Journal article (comment)Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase
Gloria Gamiz-Arco, Luis I Gutierrez-Rus, Valeria A Risso, Beatriz Ibarra-Molero, Yosuke Hoshino, et al.
(2021) Nature Communications, 12
Journal articleManaging Coronavirus Disease 2019 Spread With Voluntary Public Health Measures : Sweden as a Case Study for Pandemic Control
Shina C L Kamerlin, Peter M Kasson
(2020) Clinical infectious diseases : an official publication of the Infectious Diseases Society of America, 71 p.3174-3181
Journal articleWhen we increase diversity in academia, we all win
Shina Caroline Lynn Kamerlin
(2020) EMBO Reports, 21
Journal article (comment)Open Access, Plan S, and researchers' needs
Shina Caroline Lynn Kamerlin
(2020) EMBO Reports, 21
Journal article (comment)Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters : A Mechanistic Study
Klaudia Szeler, Nicholas H Williams, Alvan C Hengge, Shina C L Kamerlin
(2020) The Journal of Organic Chemistry, 85 p.6489-6497
Journal articleEnzyme Evolution : An Epistatic Ratchet versus a Smooth Reversible Transition
Moshe Ben-David, Misha Soskine, Artem Dubovetskyi, Kesava-Phaneendra Cherukuri, Orly Dym, et al.
(2020) Molecular biology and evolution, 37 p.1133-1147
Journal articleShort and simple sequences favored the emergence of N-helix phospho-ligand binding sites in the first enzymes
Liam M Longo, Dušan Petrović, Shina Caroline Lynn Kamerlin, Dan S Tawfik
(2020) Proceedings of the National Academy of Sciences of the United States of America, 117 p.5310-5318
Journal articleRecent Advances in Understanding Biological GTP Hydrolysis through Molecular Simulation
Ana Rita Calixto, Cátia Moreira, Shina Caroline Lynn Kamerlin
(2020) ACS Omega, 5 p.4380-4385
Journal article reviewThe role of ligand-gated conformational changes in enzyme catalysis
Cátia Moreira, Ana Rita Calixto, John P Richard, Shina Caroline Lynn Kamerlin
(2019) Biochemical Society Transactions, 47 p.1449-1460
Journal article reviewUncovering 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
Yashraj S Kulkarni, Tina L Amyes, John P Richard, Shina C L Kamerlin
(2019) Journal of the American Chemical Society, 141 p.16139-16150
Journal articleRelative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds
Natalie J Tatum, Fernanda Duarte, Shina C L Kamerlin, Ehmke Pohl
(2019) The Journal of Physical Chemistry Letters, 10 p.2244-2249
Journal articleHuman Glycerol 3-Phosphate Dehydrogenase : X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies
Lisa S Mydy, Judith R Cristobal, Roberto D Katigbak, Paul Bauer, Archie C Reyes, et al.
(2019) Biochemistry, 58 p.1061-1073
Journal articleCryptic genetic variation shapes the adaptive evolutionary potential of enzymes
Florian Baier, Nansook Hong, Gloria Yang, Anna Pabis, Charlotte M Miton, et al.
(2019) eLife, 8
Journal articleIn Silico-Directed Evolution Using CADEE
Beat Anton Amrein, Ashish Runthala, Shina Caroline Lynn Kamerlin
(2019) Methods in molecular biology (Clifton, N.J.), 1851 p.381-415
Journal articleDebate on academic freedom and open access is healthy
J Britt Holbrook, Stephen Curry, Shina C L Kamerlin
(2018) Nature, 562
Journal article (comment)The evolution of multiple active site configurations in a designed enzyme
Nan-Sook Hong, Dušan Petrović, Richmond Lee, Ganna Gryn'ova, Miha Purg, et al.
(2018) Nature Communications, 9
Journal articleEvolutionary repurposing of a sulfatase : A new Michaelis complex leads to efficient transition state charge offset
Charlotte M Miton, Stefanie Jonas, Gerhard Fischer, Fernanda Duarte, Mark F Mohamed, et al.
(2018) Proceedings of the National Academy of Sciences of the United States of America, 115 p.7293-7302
Journal articleAmyloid-β Peptide Interactions with Amphiphilic Surfactants : Electrostatic and Hydrophobic Effects
Nicklas Österlund, Yashraj S Kulkarni, Agata D Misiaszek, Cecilia Wallin, Dennis M Krüger, et al.
(2018) ACS Chemical Neuroscience, 9 p.1680-1692
Journal articleEpoxide hydrolysis as a model system for understanding flux through a branched reaction scheme
Åsa Janfalk Carlsson, Paul Bauer, Doreen Dobritzsch, Shina C L Kamerlin, Mikael Widersten
(2018) IUCrJ, 5 p.269-282
Journal article reviewEmpirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase
Aleksandra Maršavelski, Dušan Petrović, Paul Bauer, Robert Vianello, Shina Caroline Lynn Kamerlin
(2018) ACS Omega, 3 p.3665-3674
Journal articleChallenges and advances in the computational modeling of biological phosphate hydrolysis
Dušan Petrović, Klaudia Szeler, Shina Caroline Lynn Kamerlin
(2018) Chemical Communications, 54 p.3077-3089
Journal article reviewComputer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase
Alexandre Barrozo, Qinghua Liao, Mauricio Esguerra, Gaël Marloie, Jan Florián, et al.
(2018) Organic and Biomolecular Chemistry, 16 p.2060-2073
Journal articleRole of Ligand-Driven Conformational Changes in Enzyme Catalysis : Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase
Yashraj S Kulkarni, Qinghua Liao, Fabian Byléhn, Tina L Amyes, John P Richard, et al.
(2018) Journal of the American Chemical Society, 140 p.3854-3857
Journal articleCooperativity and flexibility in enzyme evolution
Anna Pabis, Valeria A Risso, Jose M Sanchez-Ruiz, Shina Cl Kamerlin
(2018) Current Opinion in Structural Biology, 48 p.83-92
Journal article reviewEmpirical Valence Bond Simulations of Organophosphate Hydrolysis : Theory and Practice
Miha Purg, Shina Caroline Lynn Kamerlin
(2018) Methods in Enzymology, 607 p.3-51
Book chapterExtending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions
Qinghua Liao, Anna Pabis, Birgit Strodel, Shina Caroline Lynn Kamerlin
(2017) The Journal of Physical Chemistry Letters, 8 p.5408-5414
Journal articleSimulating the reactions of substituted pyridinio-N-phosphonates with pyridine as a model for biological phosphoryl transfer
Anna Pabis, Nicholas H Williams, Shina C L Kamerlin
(2017) Organic and Biomolecular Chemistry, 15 p.7308-7316
Journal articleDNA 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
Sergey N Maximoff, Shina Caroline Lynn Kamerlin, Jan Florián
(2017) The Journal of Physical Chemistry Part B, 121 p.7813-7822
Journal articleEnzyme Architecture : Modeling the Operation of a Hydrophobic Clamp in Catalysis by Triosephosphate Isomerase
Yashraj S Kulkarni, Qinghua Liao, Dušan Petrović, Dennis M Krüger, Birgit Strodel, et al.
(2017) Journal of the American Chemical Society, 139 p.10514-10525
Journal articleDe novo active sites for resurrected Precambrian enzymes
Valeria A Risso, Sergio Martinez-Rodriguez, Adela M Candel, Dennis M Krüger, David Pantoja-Uceda, et al.
(2017) Nature Communications, 8
Journal articleCapturing the Role of Explicit Solvent in the Dimerization of RuV(bda) Water Oxidation Catalysts
Shaoqi Zhan, Daniel Mårtensson, Miha Purg, Shina C L Kamerlin, Mårten S G Ahlquist
(2017) Angewandte Chemie (International edition), 56 p.6962-6965
Journal articleActive Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes : The Case of Serum Paraoxonase 1
David Blaha-Nelson, Dennis M Krüger, Klaudia Szeler, Moshe Ben-David, Shina Caroline Lynn Kamerlin
(2017) Journal of the American Chemical Society, 139 p.1155-1167
Journal articleCADEE : Computer-Aided Directed Evolution of Enzymes
Beat Anton Amrein, Fabian Steffen-Munsberg, Ireneusz Szeler, Miha Purg, Yashraj Kulkarni, et al.
(2017) IUCrJ, 4 p.50-64
Journal articleProbing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase
Miha Purg, Anna Pabis, Florian Baier, Nobuhiko Tokuriki, Colin Jackson, et al.
(2016) Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Science, 374
Journal articleLaboratory-Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis
Åsa Janfalk Carlsson, Paul Bauer, Doreen Dobritzsch, Mikael Nilsson, S C Lynn Kamerlin, et al.
(2016) ChemBioChem, 17 p.7-1693
Journal articleThe Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis
Fernanda Duarte, Alexandre Barrozo, Johan Åqvist, Nicholas H Williams, Shina C L Kamerlin
(2016) Journal of the American Chemical Society, 138 p.73-10664
Journal articleConformational diversity and enantioconvergence in potato epoxide hydrolase 1
P Bauer, Å Janfalk Carlsson, B A Amrein, D Dobritzsch, M Widersten, et al.
(2016) Organic and Biomolecular Chemistry, 14 p.51-5639
Journal articlePromiscuity and electrostatic flexibility in the alkaline phosphatase superfamily
Anna Pabis, Shina Caroline Lynn Kamerlin
(2016) Current Opinion in Structural Biology, 37 p.14-21
Journal article reviewLinking coupled motions and entropic effects to the catalytic activity of 2-deoxyribose-5-phosphate aldolase (DERA)
Huan Ma, Klaudia Szeler, Shina C L Kamerlin, Mikael Widersten
(2016) Chemical Science, 7 p.1415-1421
Journal articleWhere are the female science professors? : A personal perspective
Shina Caroline Lynn Kamerlin
(2016) F1000Research, 5
Journal articleHypercompetition in biomedical research evaluation and its impact on young scientist careers
Shina Caroline Lynn Kamerlin
(2015) International microbiology : the official journal of the Spanish Society for Microbiology, 18 p.61-253
Journal articleExceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome
Johan Åqvist, Shina C L Kamerlin
(2015) Scientific Reports, 5
Journal articleExpanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes
Beat A Amrein, Paul Bauer, Fernanda Duarte, Åsa Janfalk Carlsson, Agata Naworyta, et al.
(2015) ACS Catalysis, 5 p.5702-5713
Journal articleModeling the mechanisms of biological GTP hydrolysis
Alexandra T P Carvalho, Klaudia Szeler, Konstantinos Vavitsas, Johan Åqvist, Shina C L Kamerlin
(2015) Archives of Biochemistry and Biophysics, 582 p.80-90
Journal article reviewCooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily
Alexandre Barrozo, Fernanda Duarte, Paul Bauer, Alexandra T P Carvalho, Shina C L Kamerlin
(2015) Journal of the American Chemical Society, 137 p.76-9061
Journal articleDevelopment and Application of a Nonbonded Cu2+ Model That Includes the Jahn-Teller Effect
Qinghua Liao, Shina Caroline Lynn Kamerlin, Birgit Strodel
(2015) The Journal of Physical Chemistry Letters, 6 p.62-2657
Journal articleUnderstanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge
Alexandra T P Carvalho, AnnMarie C O'Donoghue, David R W Hodgson, Shina C L Kamerlin
(2015) Organic and Biomolecular Chemistry, 13 p.8-5391
Journal articleCatalytic stimulation by restrained active-site floppiness--the case of high density lipoprotein-bound serum paraoxonase-1
Moshe Ben-David, Joel L Sussman, Christopher I Maxwell, Klaudia Szeler, Shina C L Kamerlin, et al.
(2015) Journal of Molecular Biology, 427 p.1359-1374
Journal articleResolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis
Fernanda Duarte, Johan Åqvist, Nicholas H Williams, Shina C L Kamerlin
(2015) Journal of the American Chemical Society, 137 p.93-1081
Journal articleThe conformation of a catalytic loop is central to GTPase activity on the ribosome
Johan Åqvist, Shina C L Kamerlin
(2015) Biochemistry, 54 p.56-546
Journal articleEmpirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine
Matej Repič, Robert Vianello, Miha Purg, Fernanda Duarte, Paul Bauer, et al.
(2014) Proteins, 82 p.55-3347
Journal articleChallenges in computational studies of enzyme structure, function and dynamics
Alexandra T P Carvalho, Alexandre Barrozo, Dvir Doron, Alexandra Vardi Kilshtain, Dan Thomas Major, et al.
(2014) Journal of Molecular Graphics and Modelling, 54 p.62-79
Journal articleEditorial overview : Mechanisms: Chemical and computational probes of biological mechanism
AnnMarie C O'Donoghue, Shina C L Kamerlin
(2014) Current Opinion in Chemical Biology, 21
Journal article (comment)Force field independent metal parameters using a nonbonded dummy model
Fernanda Duarte, Paul Bauer, Alexandre Barrozo, Beat Anton Amrein, Miha Purg, et al.
(2014) The Journal of Physical Chemistry Part B, 118 p.62-4351
Journal articleThe alkaline hydrolysis of sulfonate esters : challenges in interpreting experimental and theoretical data
Fernanda Duarte, Ting Geng, Gaël Marloie, Adel O Al Hussain, Nicholas H Williams, et al.
(2014) The Journal of Organic Chemistry, 79 p.28-2816
Journal articleConcerted or stepwise : how much do free-energy landscapes tell us about the mechanisms of elimination reactions?
Fernanda Duarte, Scott Gronert, Shina Caroline Lynn Kamerlin
(2014) The Journal of Organic Chemistry, 79 p.8-1280
Journal articleModeling catalytic promiscuity in the alkaline phosphatase superfamily
Fernanda Duarte, Beat Anton Amrein, Shina Caroline Lynn Kamerlin
(2013) Physical chemistry chemical physics : PCCP, 15 p.77-11160
Journal articleEnergetics of activation of GTP hydrolysis on the ribosome
Göran Wallin, Shina C L Kamerlin, Johan Åqvist
(2013) Nature Communications, 4
Journal articleComputational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B
Rok Borštnar, Matej Repič, Shina Caroline Lynn Kamerlin, Robert Vianello, Janez Mavri
(2012) Journal of Chemical Theory and Computation, 8 p.70-3864
Journal articleComputational protein engineering : bridging the gap between rational design and laboratory evolution
Alexandre Barrozo, Rok Borstnar, Gaël Marloie, Shina Caroline Lynn Kamerlin
(2012) International Journal of Molecular Sciences, 13 p.60-12428
Journal article reviewExamining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase : a comparison to analogous phosphatases
Jinghui Luo, Bert van Loo, S C L Kamerlin
(2012) Proteins, 80 p.26-1211
Journal articleThe effect of leaving group on mechanistic preference in phosphate monoester hydrolysis
Shina C L Kamerlin, John Wilkie
(2011) Organic and Biomolecular Chemistry, 9 p.406-5394
Journal articleParadynamics : an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks
Nikolay V Plotnikov, Shina C L Kamerlin, Arieh Warshel
(2011) The Journal of Physical Chemistry Part B, 115 p.62-7950
Journal articleExamining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues
Shina Caroline Lynn Kamerlin, Janez Mavri, A Warshel
(2010) FEBS Letters, 584 p.66-2759
Journal article reviewAn Analysis of All the Relevant Facts and Arguments Indicates that Enzyme Catalysis Does Not Involve Large Contributions from Nuclear Tunneling
Shina C L Kamerlin, Arieh Warshel
(2010) Journal of Physical Organic Chemistry, 23 p.677-684
Journal articleThe EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
Shina C L Kamerlin, Arieh Warshel
(2010) Faraday Discussions, 145 p.71-106
Journal articleOn the energetics of ATP hydrolysis in solution
Shina C L Kamerlin, Arieh Warshel
(2009) The Journal of Physical Chemistry Part B, 113 p.8-15692
Journal articleEnzyme millisecond conformational dynamics do not catalyze the chemical step
Andrei V Pisliakov, Jie Cao, Shina C L Kamerlin, Arieh Warshel
(2009) Proceedings of the National Academy of Sciences of the United States of America, 106 p.64-17359
Journal articleOn unjustifiably misrepresenting the EVB approach while simultaneously adopting it
Shina C L Kamerlin, Jie Cao, Edina Rosta, Arieh Warshel
(2009) The Journal of Physical Chemistry Part B, 113 p.15-10905
Journal articleA computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution : implications for the mechanism of DNA polymerases
Shina C L Kamerlin, Charles E McKenna, Myron F Goodman, A Warshel
(2009) Biochemistry, 48 p.71-5963
Journal articleAre mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? : A comparative study of continuum, explicit and mixed solvation models
Shina C L Kamerlin, Maciej Haranczyk, Arieh Warshel
(2009) ChemPhysChem, 10 p.34-1125
Journal articleDineopentyl phosphate hydrolysis : evidence for stepwise water attack
Shina C L Kamerlin, Nicholas H Williams, Arieh Warshel
(2008) The Journal of Organic Chemistry, 73 p.9-6960
Journal articleThe role of metal ions in phosphate ester hydrolysis
Shina C L Kamerlin, John Wilkie
(2007) Organic and Biomolecular Chemistry, 5 p.108-2098
Journal article