DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs-Reference-Cited by-同舟云学术

DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs

Published:2020-08-28 Issue:10 Volume:16 Page:6598-6608
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Moreno David¹,Zivanovic Sanja¹^ORCID,Colizzi Francesco¹,Hospital Adam¹,Aranda Juan¹^ORCID,Soliva Robert²^ORCID,Orozco Modesto¹³^ORCID

Affiliation:

1. Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain

2. Nostrum Biodiscovery, Nexus II Building, Barcelona 08034, Spain

3. Departament de Bioquímica i Biomedicina, Facultat de Biologia, Universitat de Barcelona, Barcelona E08028, Spain

Funder

Ministerio de Ciencia e Innovaci?n

Fundaci?n Bot?n

European Regional Development Fund

Ministerio de Econom?a y Competitividad

H2020 Marie Sklodowska-Curie Actions

Horizon 2020 Framework Programme

Centre for Industrial Technological Development

Biomolecular and Bioinformatics Resources Platform

Catalan SGR

Instituto Nacional de Bioinform?tica

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00306

Reference55 articles.

1. Molecular Modeling and Simulation: An Interdisciplinary Guide

2. Conformational analysis. LVII. The calculation of the conformational structures of hydrocarbons by the Westheimer-Hendrickson-Wiberg method

3. Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane andn‐Alkane Molecules

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