Search

Categories

Biological and Medicinal Chemistry

(2)

Chemical Engineering and Industrial Chemistry

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(1)

Last 3 years

(3)

Last 12 months

(2)

Keywords

Authors

Luis Macaya

4 results in Authors: Luis Macaya

Theoretical and Computational Chemistry

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

Version 2 posted 30 August 2021

833

Downloads

Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 27 May 2022

320

Downloads

Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve binding affinity predictions of the T4-lysozyme double mutant

Luis Macaya, Duván González, Esteban Vöhringer-Martinez

Version 2 posted 18 March 2024

199

Downloads

Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve thermophysical properties prediction of organic liquids

Jorge Pulido, Luis Macaya, Esteban Vöhringer-Martinez

Version 1 posted 18 March 2024

138

Downloads