Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families-Reference-Cited by-同舟云学术

Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families

Published:2022-09-14 Issue:10 Volume:18 Page:5810-5818
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gonçalves Mateus A.¹^ORCID,Gonçalves Arlan S.²³,Franca Tanos C. C.⁴^ORCID,Santana Mozarte S.¹,da Cunha Elaine F. F.¹,Ramalho Teodorico C.¹⁵^ORCID

Affiliation:

1. Chemistry Department, Federal University of Lavras, 37200-000Lavras, MG, Brazil

2. Federal Institute of Education Science and Technology of Espírito Santo, Vila Velha29100-000, Brazil

3. Federal Institute of Education Science and Technology of Espírito Santo, Unit Goiabeiras, 29056-264Vitória, Espírito Santo, Brazil

4. Laboratory of Molecular Modeling Applied to Chemical and Biological Defense (LMACBD), Military Institute of Engineering (IME), Rio de Janeiro22290-270, Brazil

5. Faculty of Informatics and Management, Center for Basic and Applied Research, University of Hradec Kralove, Hradec Kralove50003, Czech Republic

Funder

Funda????o de Amparo ?? Pesquisa do Estado de Minas Gerais

Minist??rio da Ci??ncia, Tecnologia e Inova????o

Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior

Excellence project FIM

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00593