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Adrian Roitberg
Adrian Roitberg
Frank Harris Professor. Department of Chemistry. University of Florida.
Verified email at ufl.edu - Homepage
Title
Cited by
Cited by
Year
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
9300*2014
Comparison of multiple Amber force fields and development of improved protein backbone parameters
V Hornak, R Abel, A Okur, B Strockbine, A Roitberg, C Simmerling
Proteins: Structure, Function, and Bioinformatics 65 (3), 712-725, 2006
76462006
Amber 2023
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...
University of California, San Francisco, 2023
57012023
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg
Journal of chemical theory and computation 8 (9), 3314-3321, 2012
38072012
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
34702006
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
JS Smith, O Isayev, AE Roitberg
Chemical science 8 (4), 3192-3203, 2017
18742017
Long-time-step molecular dynamics through hydrogen mass repartitioning
CW Hopkins, S Le Grand, RC Walker, AE Roitberg
Journal of chemical theory and computation 11 (4), 1864-1874, 2015
11432015
Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz
AG Markelz, A Roitberg, EJ Heilweil
Chemical Physics Letters 320 (1-2), 42-48, 2000
9792000
Less is more: Sampling chemical space with active learning
JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg
The Journal of chemical physics 148 (24), 2018
7772018
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
7532020
All-atom structure prediction and folding simulations of a stable protein
C Simmerling, B Strockbine, AE Roitberg
Journal of the American Chemical Society 124 (38), 11258-11259, 2002
7262002
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ...
Nature Communications 10, 2903, 2019
6972019
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
5842023
AMBER 10; University of California: San Francisco, 2008
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
Academic Search There is no corresponding record for this reference, 2008
5102008
Coherent electron transport through an azobenzene molecule: a light-driven molecular switch
C Zhang, MH Du, HP Cheng, XG Zhang, AE Roitberg, JL Krause
Phys. Rev. Lett. 92, 158301, 2004
4662004
Smaller and faster: The 20-residue Trp-cage protein folds in 4 μs
L Qiu, SA Pabit, AE Roitberg, SJ Hagen
Journal of the American Chemical Society 124 (44), 12952-12953, 2002
4372002
Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives
CR Crecca, AE Roitberg
The Journal of Physical Chemistry A 110 (26), 8188-8203, 2006
4222006
Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
V Mujica, M Kemp, A Roitberg, M Ratner
The Journal of chemical physics 104 (18), 7296-7305, 1996
3991996
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features
TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ...
Journal of chemical information and modeling 58 (10), 2043-2050, 2018
3962018
AMBER 6, University of California, San Francisco, 1999
DA Case, DA Pearlman, JW Caldwell, TE Cheatham III, WS Ross, ...
There is no corresponding record for this reference, 2007
388*2007
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Articles 1–20