Rommie E. Amaro

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Prof. J. Andrew McCammonUniversity of California, San DiegoEmail verificata su ucsd.edu
Özlem DemirScientist at Takeda Pharmaceuticals & Visiting Scholar at University of California-San DiegoEmail verificata su ucsd.edu
Lorenzo CasalinoAssistant Project Scientist, University of California, San DiegoEmail verificata su ucsd.edu
Jacob D DurrantUniversity of PittsburghEmail verificata su pitt.edu
Zied GaiebPostdoctoral ScholarEmail verificata su ucsd.edu
Lane VotapkaStaff Scientist at UC San DiegoEmail verificata su ucsd.edu
Robert V. SwiftRelay TherapeuticsEmail verificata su relaytx.com
Christopher T. LeeUniversity of California, San DiegoEmail verificata su ucsd.edu
Robert Dean MalmstromVividion TherapeuticsEmail verificata su ucsd.edu
Victoria A FeherSenior Director, Schrodinger, Inc.Email verificata su schrodinger.com
Jason S. McLellanProfessor of Molecular BiosciencesEmail verificata su austin.utexas.edu
Reuben S HarrisProfessor of Biochemistry, Molecular Biology and Biophysics, University of MinnesotaEmail verificata su umn.edu
Wilfred W. LiUniversity of California, San DiegoEmail verificata su ucsd.edu
Fiona L. KearnsUniversity of California San DiegoEmail verificata su ucsd.edu
Zaida (Zan) Luthey-SchultenUniversity of Illinois at Urbana-ChampaignEmail verificata su illinois.edu
Michael K GilsonUniversity of California San DiegoEmail verificata su health.ucsd.edu
Bryn C. TaylorScientist, Computational Chemistry, JanssenEmail verificata su its.jnj.com
Hideki AiharaProfessor of Biochemistry, Molecular Biology and Biophysics, University of MinnesotaEmail verificata su umn.edu
Emília Pécora de BarrosETH ZürichEmail verificata su phys.chem.ethz.ch
Stephen K. Burley, M.D., D.Phil.Institute for Quantitative Biomedicine, Rutgers UniversityEmail verificata su proteomics.rutgers.edu

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Rommie E. Amaro

Distinguished Professorship in Theoretical and Computational Chemistry, UC San Diego.

Email verificata su ucsd.edu - Home page

Computer-aided drug design computational chemistry computational biophysics multiscale simulation


Titolo Ordina per citazioni Ordina per anno Ordina per titolo	Citata da Citata da	Anno
Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth, AC Dommer, AM Harbison, ... ACS central science 6 (10), 1722-1734, 2020	700	2020
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design RE Amaro, R Baron, JA McCammon Journal of computer-aided molecular design 22, 693-705, 2008	376	2008
Ensemble docking in drug discovery RE Amaro, J Baudry, J Chodera, Ö Demir, JA McCammon, Y Miao, ... Biophysical journal 114 (10), 2271-2278, 2018	365	2018
SARS-CoV-2 escape in vitro from a highly neutralizing COVID-19 convalescent plasma E Andreano, G Piccini, D Licastro, L Casalino, NV Johnson, I Paciello, ... BioRxiv, 2020	275	2020
A glycan gate controls opening of the SARS-CoV-2 spike protein T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ... Nature chemistry 13 (10), 963-968, 2021	248	2021
Structural basis for targeted DNA cytosine deamination and mutagenesis by APOBEC3A and APOBEC3B K Shi, MA Carpenter, S Banerjee, NM Shaban, K Kurahashi, ... Nature structural & molecular biology 24 (2), 131-139, 2017	240	2017
Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase LS Cheng, RE Amaro, D Xu, WW Li, PW Arzberger, JA McCammon Journal of medicinal chemistry 51 (13), 3878-3894, 2008	240	2008
Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53 CD Wassman, R Baronio, Ö Demir, BD Wallentine, CK Chen, LV Hall, ... Nature communications 4 (1), 1407, 2013	223	2013
POVME 2.0: an enhanced tool for determining pocket shape and volume characteristics JD Durrant, L Votapka, J Sørensen, RE Amaro Journal of chemical theory and computation 10 (11), 5047-5056, 2014	218	2014
Emerging computational methods for the rational discovery of allosteric drugs JR Wagner, CT Lee, JD Durrant, RD Malmstrom, VA Feher, RE Amaro Chemical reviews 116 (11), 6370-6390, 2016	210	2016
D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions S Gathiaka, S Liu, M Chiu, H Yang, JA Stuckey, YN Kang, J Delproposto, ... Journal of computer-aided molecular design 30, 651-668, 2016	202	2016
Simulation-based approaches for determining membrane permeability of small compounds CT Lee, J Comer, C Herndon, N Leung, A Pavlova, RV Swift, C Tung, ... Journal of chemical information and modeling 56 (4), 721-733, 2016	198	2016
D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies Z Gaieb, S Liu, S Gathiaka, M Chiu, H Yang, C Shao, VA Feher, ... Journal of computer-aided molecular design 32, 1-20, 2018	189	2018
SARS-CoV-2 escape from a highly neutralizing COVID-19 convalescent plasma E Andreano, G Piccini, D Licastro, L Casalino, NV Johnson, I Paciello, ... Proceedings of the National Academy of Sciences 118 (36), e2103154118, 2021	178	2021
Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design RE Amaro, DDL Minh, LS Cheng, WM Lindstrom, AJ Olson, JH Lin, WW Li, ... Journal of the American Chemical Society 129 (25), 7764-7765, 2007	178	2007
Exploring residue component contributions to dynamical network models of allostery AT VanWart, J Eargle, Z Luthey-Schulten, RE Amaro Journal of chemical theory and computation 8 (8), 2949-2961, 2012	172	2012
Weighted implementation of suboptimal paths (WISP): an optimized algorithm and tool for dynamical network analysis AT Van Wart, J Durrant, L Votapka, RE Amaro Journal of chemical theory and computation 10 (2), 511-517, 2014	161	2014
POVME 3.0: software for mapping binding pocket flexibility JR Wagner, J Sørensen, N Hensley, C Wong, C Zhu, T Perison, ... Journal of chemical theory and computation 13 (9), 4584-4592, 2017	160	2017
Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei RE Amaro, A Schnaufer, H Interthal, W Hol, KD Stuart, JA McCammon Proceedings of the National Academy of Sciences 105 (45), 17278-17283, 2008	148	2008
Mechanism of 150-cavity formation in influenza neuraminidase RE Amaro, RV Swift, L Votapka, WW Li, RC Walker, RM Bush Nature communications 2 (1), 388, 2011	146	2011

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