| Network of coupled promoting motions in enzyme catalysis PK Agarwal, SR Billeter, PTR Rajagopalan, SJ Benkovic, ... Proceedings of the National Academy of Sciences 99 (5), 2794-2799, 2002 | 582 | 2002 |
| Enzymes: An integrated view of structure, dynamics and function PK Agarwal Microbial cell factories 5 (1), 2, 2006 | 280 | 2006 |
| Role of protein dynamics in reaction rate enhancement by enzymes PK Agarwal Journal of the American Chemical Society 127 (43), 15248-15256, 2005 | 253 | 2005 |
| Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion SR Billeter, SP Webb, PK Agarwal, T Iordanov, S Hammes-Schiffer Journal of the American Chemical Society 123 (45), 11262-11272, 2001 | 235 | 2001 |
| Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis PK Agarwal, SR Billeter, S Hammes-Schiffer The Journal of Physical Chemistry B 106 (12), 3283-3293, 2002 | 223 | 2002 |
| Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase PK Agarwal, SP Webb, S Hammes-Schiffer Journal of the American Chemical Society 122 (19), 4803-4812, 2000 | 214 | 2000 |
| Nanoscale ferroelectricity in crystalline γ‐glycine A Heredia, V Meunier, IK Bdikin, J Gracio, N Balke, S Jesse, A Tselev, ... Advanced Functional Materials 22 (14), 2996-3003, 2012 | 174 | 2012 |
| A biophysical perspective on enzyme catalysis PK Agarwal Biochemistry 58 (6), 438-449, 2019 | 169 | 2019 |
| Effect of mutation on enzyme motion in dihydrofolate reductase JB Watney, PK Agarwal, S Hammes-Schiffer Journal of the American Chemical Society 125 (13), 3745-3750, 2003 | 150 | 2003 |
| Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes SR Billeter, SP Webb, T Iordanov, PK Agarwal, S Hammes-Schiffer The Journal of Chemical Physics 114 (15), 6925-6936, 2001 | 149 | 2001 |
| Evolutionarily conserved linkage between enzyme fold, flexibility, and catalysis A Ramanathan, PK Agarwal PLoS biology 9 (11), e1001193, 2011 | 144 | 2011 |
| Protein conformational populations and functionally relevant substates A Ramanathan, A Savol, V Burger, CS Chennubhotla, PK Agarwal Accounts of chemical research 47 (1), 149-156, 2014 | 134 | 2014 |
| Protein Dynamics and Enzymatic Catalysis: Investigating the Peptidyl− Prolyl Cis− Trans Isomerization Activity of Cyclophilin A PK Agarwal, A Geist, A Gorin Biochemistry 43 (33), 10605-10618, 2004 | 128 | 2004 |
| Using FPGA devices to accelerate biomolecular simulations SR Alam, PK Agarwal, MC Smith, JS Vetter, D Caliga Computer 40 (3), 66-73, 2007 | 121 | 2007 |
| Oxygen activation at the active site of a fungal lytic polysaccharide monooxygenase WB O'Dell, PK Agarwal, F Meilleur Angewandte Chemie International Edition 56 (3), 767-770, 2017 | 105 | 2017 |
| Discovering conformational sub-states relevant to protein function A Ramanathan, A Savol, P Agarwal, CS Chennubhotla Biophysical Journal 100 (3), 172a, 2011 | 91 | 2011 |
| Cis/trans isomerization in HIV‐1 capsid protein catalyzed by cyclophilin A: Insights from computational and theoretical studies PK Agarwal Proteins: Structure, Function, and Bioinformatics 56 (3), 449-463, 2004 | 77 | 2004 |
| Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics I Galdadas, S Qu, ASF Oliveira, E Olehnovics, AR Mack, MF Mojica, ... Elife 10, e66567, 2021 | 69 | 2021 |
| Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase SP Webb, PK Agarwal, S Hammes-Schiffer The Journal of Physical Chemistry B 104 (37), 8884-8894, 2000 | 69 | 2000 |
| Computational identification of slow conformational fluctuations in proteins A Ramanathan, PK Agarwal The journal of physical chemistry B 113 (52), 16669-16680, 2009 | 64 | 2009 |
Sharon Hammes-SchifferPrinceton UniversityVerified email at princeton.edu
