Adrian Roitberg

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Sergei TretiakLos Alamos National LaboratoryVerified email at lanl.gov
Sebastian Fernandez AlbertiUniversidad Nacional de QuilmesVerified email at unq.edu.ar
Olexandr IsayevAssistant Professor, Carnegie Mellon UniversityVerified email at olexandrisayev.com
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
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETVerified email at qi.fcen.uba.ar
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaVerified email at asu.edu
Benjamin NebgenVerified email at cornell.edu
Ross C WalkerVerified email at sdsc.edu
Valeria KleimanUniversity of FloridaVerified email at ufl.edu
Nicholas LubbersStaff Scientist, Computer, Computational, and Statistical Sciences Division, LANLVerified email at bu.edu
T. Dwight McGee Jr.Postdoctoral ResearcherVerified email at stonybrook.edu
Asim OkurPostdoctoral Research Fellow, National Institutes of HealthVerified email at nhlbi.nih.gov
Kipton BarrosStaff scientist, Theoretical Division, Los Alamos National LaboratoryVerified email at lanl.gov
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichVerified email at uni-duesseldorf.de
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityVerified email at msu.edu
Ron ElberU of Texas at Austin, Dept of Chem and the Inst for Comput Eng and SciVerified email at ices.utexas.edu
Gustavo SeabraResearch Associate Professor, Department of Medicinal Chemistry, University of FloridaVerified email at cop.ufl.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	8612*	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	6873	2006
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	3788	2008
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3690	2006
AMBER 2015 DA Case, J Berryman, RM Betz, DS Cerutti, TE Cheatham Iii, TA Darden, ... University of California, 2015	3470	2015
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	2688	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	1274	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	934	2000
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	787	2021
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	776	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	710	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	649*	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	505	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), 241733, 2018	476	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	446	2019
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	424	2002
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	416	2020
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	408*	2007
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	388	1996
The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description SN Yaliraki, AE Roitberg, C Gonzalez, V Mujica, MA Ratner The Journal of chemical physics 111 (15), 6997-7002, 1999	370	1999

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