Rommie E. Amaro

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Prof. J. Andrew McCammonUniversity of California, San DiegoVerificeret mail på ucsd.edu
Özlem DemirPrincipal Scientist II at Novartis Biomedical ResearchVerificeret mail på ucsd.edu
Lorenzo CasalinoAssistant Project Scientist, University of California, San DiegoVerificeret mail på ucsd.edu
Jacob D DurrantUniversity of PittsburghVerificeret mail på pitt.edu
Lane VotapkaStaff Scientist at UC San DiegoVerificeret mail på ucsd.edu
Zied GaiebPostdoctoral ScholarVerificeret mail på ucsd.edu
Robert V. SwiftRelay TherapeuticsVerificeret mail på relaytx.com
Reuben S HarrisProfessor of Biochemistry and Structural Biology, HHMI and University of Texas Health San AntonioVerificeret mail på uthscsa.edu
Christopher T. LeeUniversity of California, San DiegoVerificeret mail på ucsd.edu
Robert Dean MalmstromVividion TherapeuticsVerificeret mail på ucsd.edu
Jason S. McLellanProfessor of Molecular BiosciencesVerificeret mail på austin.utexas.edu
Wilfred W. LiUniversity of California, San DiegoVerificeret mail på ucsd.edu
Hideki AiharaProfessor of Biochemistry, Molecular Biology and Biophysics, University of MinnesotaVerificeret mail på umn.edu
Michael K GilsonUniversity of California San DiegoVerificeret mail på health.ucsd.edu
Emília Pécora de BarrosETH ZürichVerificeret mail på phys.chem.ethz.ch
Zaida (Zan) Luthey-SchultenUniversity of Illinois at Urbana-ChampaignVerificeret mail på illinois.edu
Bryn C. TaylorScientist, Computational Chemistry, JanssenVerificeret mail på its.jnj.com
Daniel A. HarkiNorthrop Professor, Department of Medicinal Chemistry, University of MinnesotaVerificeret mail på umn.edu
Surl-Hee (Shirley) Ahn, Ph.D.University of California, DavisVerificeret mail på ucdavis.edu
Stephen K. Burley, M.D., D.Phil.Institute for Quantitative Biomedicine, Rutgers UniversityVerificeret mail på proteomics.rutgers.edu

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Rommie E. Amaro

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

Verificeret mail på ucsd.edu - Startside

Computer-aided drug design computational chemistry computational biophysics multiscale simulation


Titel Sortér efter henvisninger Sortér efter årstal Sortér efter titel	Citeret af Citeret af	År
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	918	2020
Ensemble docking in drug discovery RE Amaro, J Baudry, J Chodera, Ö Demir, JA McCammon, Y Miao, ... Biophysical journal 114 (10), 2271-2278, 2018	455	2018
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	395	2008
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	336	2021
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	281	2020
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	271	2017
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	250	2013
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	249	2016
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	248	2014
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	246	2008
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	230	2016
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	224	2021
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	221	2016
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	218	2017
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	205	2018
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	191	2014
A critical overview of computational approaches employed for COVID-19 drug discovery EN Muratov, R Amaro, CH Andrade, N Brown, S Ekins, D Fourches, ... Chemical Society Reviews 50 (16), 9121-9151, 2021	185	2021
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	184	2012
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	184	2007
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021	179	2021

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