W. Shirley

发表

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements

G. A. Petersson, T. Tensfeldt, A. Bennett, 1988 .

The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies.

Miklos Feher, John Saunders, J Christian Baber, 2008, Bioorganic & medicinal chemistry.

The beryllium dimer potential

G. A. Petersson, W. Shirley, 1989 .

The convergence of coupled-cluster methods for Be2

G. A. Petersson, W. Shirley, 1991 .

A Complete Basis Set Model Chemistry. Part 1. The Total Energies of Closed‐Shell Atoms and Hydrides of the First‐Row Elements

G. A. Petersson, T. Tensfeldt, A. Bennett, 1988 .

An Approach to Understanding Bond Length/Bond Angle Relationships

R. Hoffmann, W. Shirley, V. S. Mastryukov, 1995 .

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

Peter Gedeck, Brian Kelley, Weiping Jia, 2019, J. Chem. Inf. Model..

Curious structure in “canonical” alanine‐based peptides

W A Shirley, C. Brooks, W. Shirley, 1997, Proteins: Structure, Function, and Bioinformatics.

NMR Structural Characterization of a Minimal Peptide Antagonist Bound to the Extracellular Domain of the Corticotropin-releasing Factor1 Receptor*

N. Ling, R. Maki, R. Laura, 2007, Journal of Biological Chemistry.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Applications of random sampling to virtual screening of combinatorial libraries.

D C Spellmeyer, P Beroza, E K Bradley, 2000, Journal of molecular graphics & modelling.

The Use of Consensus Scoring in Ligand-Based Virtual Screening

Miklos Feher, J. Christian Baber, Yinghong Gao, 2006, J. Chem. Inf. Model..