Pratul Agarwal
Pratul Agarwal
Oklahoma State University and Arium BioLabs
Verified email at okstate.edu - Homepage
TitleCited byYear
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
4732002
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
2092001
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
1892002
Role of protein dynamics in reaction rate enhancement by enzymes
PK Agarwal
Journal of the American Chemical Society 127 (43), 15248-15256, 2005
1742005
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
1642000
Enzymes: An integrated view of structure, dynamics and function
PK Agarwal
Microbial cell factories 5 (1), 2, 2006
1492006
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
1342003
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
1332001
Using FPGA devices to accelerate biomolecular simulations
SR Alam, PK Agarwal, MC Smith, JS Vetter, D Caliga
Computer 40 (3), 66-73, 2007
942007
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
922004
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
882012
Evolutionarily conserved linkage between enzyme fold, flexibility, and catalysis
A Ramanathan, PK Agarwal
PLoS biology 9 (11), 2011
842011
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
652014
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
572004
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
552000
Discovering conformational sub-states relevant to protein function
A Ramanathan, AJ Savol, CJ Langmead, PK Agarwal, CS Chennubhotla
PloS one 6 (1), 2011
542011
Computational identification of slow conformational fluctuations in proteins
A Ramanathan, PK Agarwal
The journal of physical chemistry B 113 (52), 16669-16680, 2009
452009
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
422017
Performance characterization of molecular dynamics techniques for biomolecular simulations
SR Alam, JS Vetter, PK Agarwal, A Geist
Proceedings of the eleventh ACM SIGPLAN symposium on Principles and practice …, 2006
312006
Engineering a Hyper-catalytic Enzyme by Photoactivated Conformation Modulation
PK Agarwal, C Schultz, A Kalivretenos, B Ghosh, SE Broedel Jr.
The Journal of Physical Chemistry Letters 3 (9), 1142-1146, 2012
272012
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Articles 1–20