Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS.

by Moumita Saharay, Hong Guo, Jeremy C Smith
Published 2010-10-01

Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.

by Lipi Thukral, Isabella Daidone, Jeremy C Smith
Published 2011-09-01

Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase

by Dieter Krachtus, Jeremy C. Smith, Petra Imhof
Published 2018-12-01

Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

by Utsab R. Shrestha, Jeremy C. Smith, Loukas Petridis
Published 2021-02-01

Community detection in sequence similarity networks based on attribute clustering.

by Janamejaya Chowdhary, Frank E Löffler, Jeremy C Smith
Published 2017-01-01

Role of histone tails in structural stability of the nucleosome.

by Mithun Biswas, Karine Voltz, Jeremy C Smith, Jörg Langowski
Published 2011-12-01

Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains.

by Isabella Daidone, Hannes Neuweiler, Sören Doose, Markus Sauer, Jeremy C Smith
Published 2010-01-01

Using Small-Angle Scattering Data and Parametric Machine Learning to Optimize Force Field Parameters for Intrinsically Disordered Proteins

by Omar Demerdash, Omar Demerdash, Utsab R. Shrestha, Utsab R. Shrestha, Loukas Petridis, Loukas Petridis, Jeremy C. Smith, Jeremy C. Smith, Julie C. Mitchell, Julie C. Mitchell, Arvind Ramanathan, Arvind Ramanathan
Published 2019-08-01

Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug

by Mayank Aggarwal, Andrey Y. Kovalevsky, Hector Velazquez, S. Zoë Fisher, Jeremy C. Smith, Robert McKenna
Published 2016-09-01

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

by Mark James Abraham, Teemu Murtola, Roland Schulz, Szilárd Páll, Jeremy C. Smith, Berk Hess, Erik Lindahl
Published 2015-09-01

Computationally identified novel agonists for GPRC6A.

by Min Pi, Karan Kapoor, Ruisong Ye, Dong-Jin Hwang, Duane D Miller, Jeremy C Smith, Jerome Baudry, L Darryl Quarles
Published 2018-01-01