Adrian Roitberg

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Sergei TretiakLos Alamos National LaboratoryPatvirtintas el. paštas lanl.gov
Carlos SimmerlingMarsha Laufer Chair in Physical & Quantitative Biology, SUNY Stony BrookPatvirtintas el. paštas stonybrook.edu
Olexandr IsayevAssociate Professor, Carnegie Mellon UniversityPatvirtintas el. paštas olexandrisayev.com
Sebastian Fernandez AlbertiUniversidad Nacional de QuilmesPatvirtintas el. paštas unq.edu.ar
Justin S SmithNVIDIAPatvirtintas el. paštas nvidia.com
Mark A RatnerNorthwestern UniversityPatvirtintas el. paštas northwestern.edu
Ross C WalkerPatvirtintas el. paštas sdsc.edu
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresPatvirtintas el. paštas qi.fcen.uba.ar
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETPatvirtintas el. paštas qi.fcen.uba.ar
Benjamin NebgenPatvirtintas el. paštas cornell.edu
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaPatvirtintas el. paštas asu.edu
Valeria KleimanUniversity of FloridaPatvirtintas el. paštas ufl.edu
T. Dwight McGee Jr.Postdoctoral ResearcherPatvirtintas el. paštas stonybrook.edu
Kipton BarrosLos Alamos National LaboratoryPatvirtintas el. paštas lanl.gov
Asim OkurScientific Information Officer, National Institute of Mental Health, NIHPatvirtintas el. paštas nih.gov
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichPatvirtintas el. paštas uni-duesseldorf.de
Vinícius Wilian D. CruzeiroPostdoctoral Researcher, Stanford UniversityPatvirtintas el. paštas stanford.edu
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityPatvirtintas el. paštas msu.edu
Thomas E. Cheatham, IIIProfessor of Medicinal Chemistry; Director Research Computing; University of UtahPatvirtintas el. paštas utah.edu
Gustavo SeabraResearch Associate Professor, Department of Medicinal Chemistry, University of FloridaPatvirtintas el. paštas cop.ufl.edu

Stebėti

Adrian Roitberg

University of Florida, Chemistry Department

Patvirtintas el. paštas ufl.edu - Pagrindinis puslapis

Theoretical Chemistry Computational Chemistry


Pavadinimas Rūšiuoti pagal šaltinius Rūšiuoti pagal metus Rūšiuoti pagal pavadinimą	Cituota Cituota	Metai
Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014	9123*	2014
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	8571	2008
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	7417	2006
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	5480	2021
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3455	2006
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	3432	2012
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	1670	2017
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	1023	2015
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	960	2000
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	721	2002
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	673	2018
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	642	2020
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	617	2019
AMBER 8, University of California, San Francisco, 2004 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... There is no corresponding record for this reference, 9-174, 2008	544*	2008
AMBER 10; University of California: San Francisco, 2008 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... Google Scholar There is no corresponding record for this reference, 2008	508	2008
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	457	2004
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	432	2002
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	404	2006
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	398	1996
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	386*	2007

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