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Andreas Goetz
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Year
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
11884*2008
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
9468*2014
AMBER 12
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
http://ambermd.org, 2012
8487*2012
Amber 2021
DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ...
University of California, San Francisco, 2021
52972021
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald
R Salomon-Ferrer, AW Gotz, D Poole, S Le Grand, RC Walker
Journal of chemical theory and computation 9 (9), 3878-3888, 2013
29022013
Amsterdam Density Functional Program, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, ...
URL: http://www.scm.com, 0
2090*
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized born
AW Götz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker
Journal of chemical theory and computation 8 (5), 1542, 2012
13852012
SPFP: speed without compromise—a mixed precision model for GPU accelerated molecular dynamics simulations
SL Grand, AW Götzx, RC Walker
Computer Physics Communications, 2012
10092012
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized born
AW Gotz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker
Journal of chemical theory and computation 8 (5), 1542-1555, 2012
8212012
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
5162020
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters …
SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ...
The Journal of chemical physics 145 (19), 2016
2822016
AMBER 2018, University of California, San Francisco, 2018
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...
Google Scholar There is no corresponding record for this reference, 2015
2622015
Electronic absorption spectra from MM and ab Initio QM/MM molecular dynamics: environmental effects on the absorption spectrum of photoactive yellow protein
CM Isborn, AW Götz, MA Clark, RC Walker, TJ Martínez
Journal of Chemical Theory and Computation 8 (12), 5092-5106, 2012
2112012
The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies
BC Knott, M Haddad Momeni, MF Crowley, LF Mackenzie, AW Gotz, ...
Journal of the American Chemical Society 136 (1), 321-329, 2014
1952014
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
TT Nguyen, E Székely, G Imbalzano, J Behler, G Csányi, M Ceriotti, ...
The Journal of chemical physics 148 (24), 2018
1912018
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
A high performance grid-based algorithm for computing QTAIM properties
JI Rodríguez, RFW Bader, PW Ayers, C Michel, AW Götz, C Bo
Chemical Physics Letters 472 (1-3), 149-152, 2009
1702009
An extensible interface for QM/MM molecular dynamics simulations with AMBER
AW Götz, MA Clark, RC Walker
Journal of computational chemistry 35 (2), 95-108, 2014
1632014
Numerically stable optimized effective potential method with balanced Gaussian basis sets
A Heßelmann, AW Götz, F Della Sala, A Görling
The Journal of chemical physics 127, 054102, 2007
1602007
AMBER 2018, University of California, San Francisco
DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ...
Ta [Google Scholar], 2018
1442018
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