R
Richard A. Friesner
Researcher at Columbia University
Publications - 376
Citations - 61378
Richard A. Friesner is an academic researcher from Columbia University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 97, co-authored 367 publications receiving 52729 citations. Previous affiliations of Richard A. Friesner include Environmental Molecular Sciences Laboratory & Schrödinger.
Papers
More filters
Journal ArticleDOI
Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery.
TL;DR: Using quantum and molecular mechanics methods and protein structure prediction algorithms, helix and loop movements are computed along the pathway of CO dissociation from myoglobin (Mb), and sequence-displacement graphs provide an unbiased method for evaluating main-chain segmental motions.
Journal ArticleDOI
Linear vibronic coupling in a general two level system
TL;DR: In this article, the energy levels and wave functions for the excited vibronic states of a dimer made up of inequivalent molecules which interact (linearly) with vibrations and are coupled together electronically are treated.
Journal ArticleDOI
Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets.
TL;DR: In this paper, the performance of three widely used docking programs (Glide, GOLD, and DOCK) for virtual database screening is studied when they are applied to the same protein target and ligand set.
Journal ArticleDOI
Computational prediction of native protein ligand-binding and enzyme active site sequences.
TL;DR: The findings suggest that simple selection pressures may have played a predominant role in determining the sequences of ligand-binding and active sites in proteins.
Journal ArticleDOI
Theoretical study of the IR absorption spectrum of HCN
TL;DR: In this paper, the recursive generation method (RRGM) is used with large basis sets (⪢ 5000 states) to compute frequencies and relative intensities in the IR spectrum for HCN.