Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics.

Coutsias, Evangelos A; Lexa, Katrina W; Wester, Michael J; Pollock, Sara N; Jacobson, Matthew P.

Afiliação

Coutsias EA; Department of Applied Mathematics and Statistics, Stony Brook University , Stony Brook, New York 11794, United States.
Lexa KW; Department of Pharmaceutical Chemistry, University of California in San Francisco , San Francisco, California 94107, United States.
Wester MJ; New Mexico Center for Spatiotemporal Modeling of Cell Signaling, University of New Mexico , Albuquerque, New Mexico 87131, United States.
Pollock SN; Department of Mathematics, Texas A&M University , College Station, Texas 77843, United States.
Jacobson MP; Department of Pharmaceutical Chemistry, University of California in San Francisco , San Francisco, California 94107, United States.

J Chem Theory Comput ; 12(9): 4674-87, 2016 Sep 13.

Article em En | MEDLINE | ID: mdl-27447193

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article