Adrian Roitberg

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Sergei TretiakLos Alamos National LaboratoryVerified email at lanl.gov
Olexandr IsayevAssociate Professor, Carnegie Mellon UniversityVerified email at olexandrisayev.com
Sebastian Fernandez AlbertiUniversidad Nacional de QuilmesVerified email at unq.edu.ar
Carlos SimmerlingMarsha Laufer Chair in Physical & Quantitative Biology, SUNY Stony BrookVerified email at stonybrook.edu
Justin S SmithNVIDIAVerified email at nvidia.com
Mark A RatnerNorthwestern UniversityVerified email at northwestern.edu
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresVerified email at qi.fcen.uba.ar
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaVerified email at asu.edu
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETVerified email at qi.fcen.uba.ar
Ross C WalkerVerified email at sdsc.edu
Benjamin NebgenVerified email at cornell.edu
Nicholas LubbersStaff Scientist, Computer, Computational, and Statistical Sciences Division, LANLVerified email at bu.edu
Valeria KleimanUniversity of FloridaVerified email at ufl.edu
T. Dwight McGee Jr.Postdoctoral ResearcherVerified email at stonybrook.edu
Kipton BarrosLos Alamos National LaboratoryVerified email at lanl.gov
Asim OkurPostdoctoral Research Fellow, National Institutes of HealthVerified email at nhlbi.nih.gov
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityVerified email at msu.edu
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichVerified email at uni-duesseldorf.de
Vinícius Wilian D. CruzeiroPostdoctoral Researcher, Stanford UniversityVerified email at stanford.edu
Ron ElberU of Texas at Austin, The Inst for Comput Eng and Sci, and MiTOMED PHARMA, Inc.Verified email at ices.utexas.edu

Adrian Roitberg

University of Florida, Chemistry Department

Verified email at ufl.edu - Homepage

Theoretical Chemistry Computational Chemistry


Title Sort by citations Sort by year Sort by title	Cited by Cited by	Year
Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014	8862*	2014
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	8348	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	7096	2006
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	4652	2021
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3794	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	3023	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	1449	2017
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	957	2000
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	872	2015
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	717	2002
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	563*	2008
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	561	2018
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	522	2019
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	521	2008
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	518	2020
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	427	2002
AMBER 2015; University of California: San Francisco, 2015 DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ... There is no corresponding record for this reference, 2015	422*	2015
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	412*	2007
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	385	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	385	1996

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