| Molecular dynamics simulation of the structure and dynamics of a dodecylphosphocholine micelle in aqueous solution T Wymore, XF Gao, TC Wong Journal of Molecular Structure 485, 195-210, 1999 | 102 | 1999 |
| Neutron scattering in the biological sciences: Progress and prospects R Ashkar, H Bilheux, H Bordallo, R Briber, DJE Callaway, X Cheng, ... Acta Crystallographica Section D: Structural Biology 74 (12), 1129-1168, 2018 | 66 | 2018 |
| Long‐range electrostatics‐induced two‐proton transfer captured by neutron crystallography in an enzyme catalytic site O Gerlits, T Wymore, A Das, CH Shen, JM Parks, JC Smith, KL Weiss, ... Angewandte Chemie 128 (16), 5008-5011, 2016 | 60 | 2016 |
| Molecular dynamics study of substance P peptides partitioned in a sodium dodecylsulfate micelle T Wymore, TC Wong Biophysical journal 76 (3), 1213-1227, 1999 | 56 | 1999 |
| Asymmetric ligand binding facilitates conformational transitions in pentameric ligand-gated ion channels D Mowrey, MH Cheng, LT Liu, D Willenbring, X Lu, T Wymore, Y Xu, ... Journal of the American Chemical Society 135 (6), 2172-2180, 2013 | 50 | 2013 |
| Structural basis of activity against aztreonam and extended spectrum cephalosporins for two carbapenem-hydrolyzing class D β-lactamases from Acinetobacter baumannii JM Mitchell, JR Clasman, CM June, KCJ Kaitany, JR LaFleur, MA Taracila, ... Biochemistry 54 (10), 1976-1987, 2015 | 44 | 2015 |
| Mechanistic implications of the cysteine− nicotinamide adduct in aldehyde dehydrogenase based on quantum mechanical/molecular mechanical simulations T Wymore, DW Deerfield, J Hempel Biochemistry 46 (33), 9495-9506, 2007 | 44 | 2007 |
| Hydrolysis of DFP and the Nerve Agent (S)-Sarin by DFPase Proceeds along Two Different Reaction Pathways: Implications for Engineering Bioscavengers T Wymore, MJ Field, P Langan, JC Smith, JM Parks The Journal of Physical Chemistry B 118 (17), 4479-4489, 2014 | 43 | 2014 |
| Molecular dynamics study of substance P peptides in a biphasic membrane mimic T Wymore, TC Wong Biophysical journal 76 (3), 1199-1212, 1999 | 42 | 1999 |
| The Class D β-lactamase family: residues governing the maintenance and diversity of function A Szarecka, KR Lesnock, CA Ramirez-Mondragon, HB Nicholas Jr, ... Protein Engineering, Design & Selection 24 (10), 801-809, 2011 | 41 | 2011 |
| Parametrization of 2-bromo-2-chloro-1, 1, 1-trifluoroethane (halothane) and hexafluoroethane for nonbonded interactions Z Liu, Y Xu, AC Saladino, T Wymore, P Tang The Journal of Physical Chemistry A 108 (5), 781-786, 2004 | 36 | 2004 |
| Molecular recognition of aldehydes by aldehyde dehydrogenase and mechanism of nucleophile activation T Wymore, J Hempel, SS Cho, AD MacKerell Jr, HB Nicholas Jr, ... PROTEINS: Structure, Function, and Bioinformatics 57 (4), 758-771, 2004 | 35 | 2004 |
| L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study P Langan, AK Sangha, T Wymore, JM Parks, ZK Yang, BL Hanson, ... Structure 22 (9), 1287-1300, 2014 | 34 | 2014 |
| Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization A Rodríguez Benítez, SE Tweedy, SA Baker Dockrey, AL Lukowski, ... ACS catalysis 9 (4), 3633-3640, 2019 | 28 | 2019 |
| Clinical variants of the native class D β-lactamase of Acinetobacter baumannii pose an emerging threat through increased hydrolytic activity against carbapenems EC Schroder, ZL Klamer, A Saral, KA Sugg, CM June, T Wymore, ... Antimicrobial agents and chemotherapy 60 (10), 6155-6164, 2016 | 25 | 2016 |
| A quantum chemical study of the mechanism of action of Vitamin K epoxide reductase (VKOR): II. Transition states CH Davis, D Deerfield II, T Wymore, DW Stafford, LG Pedersen Journal of Molecular Graphics and Modelling 26 (2), 401-408, 2007 | 22 | 2007 |
| GTKDynamo: A PyMOL plug‐in for QC/MM hybrid potential simulations JFR Bachega, LFSM Timmers, L Assirati, LR Bachega, MJ Field, ... Journal of computational chemistry 34 (25), 2190-2196, 2013 | 20 | 2013 |
| Multiscale modeling of nerve agent hydrolysis mechanisms: a tale of two Nobel Prizes MJ Field, TW Wymore Physica Scripta 89 (10), 108004, 2014 | 19 | 2014 |
| Homolytic cleavage of both heme-bound hydrogen peroxide and hydrogen sulfide leads to the formation of sulfheme HD Arbelo-Lopez, NA Simakov, JC Smith, J Lopez-Garriga, T Wymore The Journal of Physical Chemistry B 120 (30), 7319-7331, 2016 | 16 | 2016 |
| Initial catalytic events in class 3 aldehyde dehydrogenase: MM and QM/MM simulations T Wymore, DW Deerfield II, MJ Field, J Hempel, HB Nicholas Jr Chemico-biological interactions 143, 75-84, 2003 | 16 | 2003 |
