Richard A Friesner
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Explore the profile of Richard A Friesner including associated specialties, affiliations and a list of published articles.
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174
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16727
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Recent Articles
1.
Zhou D, Bier I, Santra B, Jacobson L, Wu C, Garaizar Suarez A, et al.
Nat Commun
. 2025 Mar;
16(1):2210.
PMID: 40044686
Crystal polymorphism is an important and fascinating aspect of solid state chemistry with far reaching implications in the pharmaceuticals, agrisciences, nutraceuticals, battery and aviation industries. Late appearing more stable polymorphs...
2.
Liao J, Sergeeva A, Harder E, Wang L, Sampson J, Honig B, et al.
J Chem Theory Comput
. 2024 Sep;
20(19):8609-8623.
PMID: 39331379
Relative binding free energy (RBFE) simulation is a rigorous approach to the calculation of quantitatively accurate binding free energy values for protein-ligand binding in which a reference binder is gradually...
3.
Cao Y, Balduf T, Beachy M, Bennett M, Bochevarov A, Chien A, et al.
J Chem Phys
. 2024 Aug;
161(5).
PMID: 39092934
This paper is dedicated to the quantum chemical package Jaguar, which is commercial software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific features that are relevant to chemical...
4.
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Wei Y, Debnath S, Weber J, Mahajan A, Reichman D, Friesner R
J Phys Chem A
. 2024 Jul;
128(28):5796-5807.
PMID: 38970826
This study evaluates the precision of widely recognized quantum chemical methodologies, CCSD(T), DLPNO-CCSD(T), and localized ph-AFQMC, for determining the thermochemistry of main group elements. DLPNO-CCSD(T) and localized ph-AFQMC, which offer...
5.
Banayan N, Hsu A, Hunt J, Palmer 3rd A, Friesner R
J Chem Theory Comput
. 2024 Jul;
20(14):6316-6327.
PMID: 38957960
Experimental NMR spectroscopy and theoretical molecular dynamics (MD) simulations provide complementary insights into protein conformational dynamics and hence into biological function. The present work describes an extensive set of backbone...
6.
Sampson J, Cannon D, Duan J, Epstein J, Sergeeva A, Katsamba P, et al.
J Mol Biol
. 2024 Jun;
436(16):168640.
PMID: 38844044
Computational free energy-based methods have the potential to significantly improve throughput and decrease costs of protein design efforts. Such methods must reach a high level of reliability, accuracy, and automation...
7.
Sampson J, Cannon D, Duan J, Epstein J, Sergeeva A, Katsamba P, et al.
bioRxiv
. 2024 May;
PMID: 38712280
Computational free energy-based methods have the potential to significantly improve throughput and decrease costs of protein design efforts. Such methods must reach a high level of reliability, accuracy, and automation...
8.
Cao Y, Halls M, Friesner R
J Chem Phys
. 2024 Feb;
160(8).
PMID: 38385510
A pseudospectral implementation of nonadiabatic derivative couplings in the Tamm-Dancoff approximation is reported, and the accuracy and efficiency of the pseudospectral nonadiabatic derivative couplings are studied. Our results demonstrate that...
9.
Yi X, Zhang L, Friesner R, McDermott A
J Phys Chem Lett
. 2024 Feb;
15(8):2270-2278.
PMID: 38381862
NMR chemical shifts provide a sensitive probe of protein structure and dynamics but remain challenging to predict and interpret. We examine the effect of protein conformational distributions on N chemical...
10.
Coskun D, Lihan M, Rodrigues J, Vass M, Robinson D, Friesner R, et al.
J Chem Theory Comput
. 2023 Dec;
20(1):477-489.
PMID: 38100422
Free energy perturbation (FEP) remains an indispensable method for computationally assaying prospective compounds in advance of synthesis. However, before FEP can be deployed prospectively, it must demonstrate retrospective recapitulation of...