متابعة
Andreas Goetz
عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
Amber 14‏
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...‏
University of California, 2014‏
12567*2014
AMBER 12‏
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...‏
http://ambermd.org, 2012‏
8887*2012
Amber 2023‏
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...‏
University of California, San Francisco, 2023‏
61502023
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald‏
R Salomon-Ferrer, AW Götz, D Poole, S Le Grand, RC Walker‏
Journal of chemical theory and computation 9 (9), 3878-3888, 2013‏
33022013
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
2140*
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), 1542-1555, 2012‏
20742012
SPFP: speed without compromise—a mixed precision model for GPU accelerated molecular dynamics simulations‏
SL Grand, AW Götzx, RC Walker‏
Computer Physics Communications, 2012‏
11252012
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
6702020
AmberTools‏
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...‏
Journal of chemical information and modeling 63 (20), 6183-6191, 2023‏
6122023
AMBER 2018. University of California, San Francisco (2018)‏
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...‏
There is no corresponding record for this reference, 2015‏
515*2015
AMBER 20‏
DA Case, K Belfon, IY Ben-Shalom, SR Brozell, DS Cerutti, ...‏
University of California: San Francisco, CA, USA, 2020‏
3712020
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
3172016
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
2262012
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
2122018
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
2112014
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
1882014
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
1832009
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
1632007
Performance of kinetic energy functionals for interaction energies in a subsystem formulation of density functional theory‏
AW Gotz, SM Beyhan, L Visscher‏
Journal of chemical theory and computation 5 (12), 3161-3174, 2009‏
1362009
AmberTools 16‏
DA Case, RM Betz, W Botello-Smith, DS Cerutti, TE Cheatham III, ...‏
University of California, San Francisco, 2016‏
1242016
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مقالات 1–20