Zobrazeno 1 - 10
of 370
pro vyhledávání: '"and Richard A. Friesner"'
Autor:
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
Publikováno v:
Journal of Chemical Information and Modeling. 63:3171-3185
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0374b09e855dff6a4b4b6a763aa8d296
https://doi.org/10.1021/acs.jcim.3c00013
https://doi.org/10.1021/acs.jcim.3c00013
Autor:
Dilek Coskun, Wei Chen, Anthony J. Clark, Chao Lu, Edward D. Harder, Lingle Wang, Richard A. Friesner, Edward B. Miller
Publikováno v:
Journal of Chemical Theory and Computation. 18:7193-7204
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb5943edaa5671da0a613b195ed253d2
https://doi.org/10.1021/acs.jctc.2c00954
https://doi.org/10.1021/acs.jctc.2c00954
Autor:
Steven Dajnowicz, Garvit Agarwal, James M. Stevenson, Leif D. Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard A. Friesner, Mathew D. Halls, Robert Abel
Publikováno v:
The Journal of Physical Chemistry B. 126:6271-6280
Liquid electrolytes are one of the most important components of Li-ion batteries, which are a critical technology of the modern world. However, we still lack the computational tools required to accurately calculate key properties of these materials (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82c181509b72c2675986c18044a2342f
https://doi.org/10.1021/acs.jpcb.2c03746
https://doi.org/10.1021/acs.jpcb.2c03746
Publikováno v:
bioRxiv
NMR chemical shifts provide a sensitive probe of protein structure and dynamics. Prediction of shifts, and therefore interpretation of shifts, particularly for the frequently measured amidic15N sites, remains a tall challenge. We demonstrate that pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32831f8952a861b3e68d9d6a5d1eb4e1
https://europepmc.org/articles/PMC9900828/
https://europepmc.org/articles/PMC9900828/
Autor:
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
In the hit identification stage of drug discovery, a diverse chemical space needs to be explored to identify initial hits. Contrary to empirical scoring functions, absolute protein-ligand binding free energy perturbation (ABFEP) provides a theoretica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d5447463d01c506196f5b48cd015db6
https://doi.org/10.26434/chemrxiv-2022-2t0dq-v3
https://doi.org/10.26434/chemrxiv-2022-2t0dq-v3
Publikováno v:
Journal of Computational Chemistry. 42:2089-2102
We have implemented pseudospectral density-functional theory (DFT) with long-range corrected DFT functionals (PS-LRC) in quantum mechanics package Jaguar, and applied it in the calculations of geometry optimizations, dimmer interaction energies, pola
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18e3a0fa7b774e89204cc13c20f6ce28
https://doi.org/10.1002/jcc.26739
https://doi.org/10.1002/jcc.26739
Autor:
Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth W. Borrelli, Robert Abel, Richard A. Friesner, Edward B. Miller
Publikováno v:
Journal of chemical theory and computation. 18(9)
Homology models have been used for virtual screening and to understand the binding mode of a known active, however rare-ly have the models been shown to be of sufficient accuracy, comparable to crystal structures, to support free-energy perturba-tion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77dbe0ede28f66fd9d882d52b1616edd
https://pubmed.ncbi.nlm.nih.gov/35972903
https://pubmed.ncbi.nlm.nih.gov/35972903
Autor:
Alina P. Sergeeva, Phinikoula S. Katsamba, Jared M. Sampson, Fabiana Bahna, Seetha Mannepalli, Nicholas C. Morano, Lawrence Shapiro, Richard A. Friesner, Barry Honig
The strength of binding between human angiotensin converting enzyme 2 (ACE2) and the receptor binding domain (RBD) of viral spike protein plays a role in the transmissibility of the SARS-CoV-2 virus. In this study we focus on a subset of RBD mutation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0d6ebde0415fe53661d44d684cbabbc
https://doi.org/10.1101/2022.08.01.502301
https://doi.org/10.1101/2022.08.01.502301
Autor:
Chao Lu, Edward Harder, Lingle Wang, Gregory A. Ross, Wolfgang Damm, Robert Abel, Richard A. Friesner, Ellery Russell, Markus K. Dahlgren, Christopher D Von Bargen, Delaram Ghoreishi, Chuanjie Wu, Wei Chen
Publikováno v:
Journal of Chemical Theory and Computation. 17:4291-4300
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06b6875727e21d6ad6417c2e84580208
https://doi.org/10.1021/acs.jctc.1c00302
https://doi.org/10.1021/acs.jctc.1c00302
Publikováno v:
J Chem Phys
Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08e0a20c13f18ec5bcd2a63d59f9f315
https://doi.org/10.1063/5.0134009
https://doi.org/10.1063/5.0134009