Zobrazeno 1 - 4
of 4
pro vyhledávání: '"‡ Jose María López-Bes"'
Autor:
José Ramón Blas, Modesto Orozco, ‡ Jose María López-Bes, Alberto Perez, Xavier de la Cruz,†,‖ and, Manuel Rueda
Publikováno v:
Journal of chemical theory and computation. 1(5)
The essential dynamics of different normal and chemically modified DNA duplexes pertaining to the B family have been extensively explored from molecular dynamics simulations using powerful data mining techniques. Some of them, which are presented her
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a85c360d4c45c020ae35e414000ccbb
https://pubmed.ncbi.nlm.nih.gov/26641895
https://pubmed.ncbi.nlm.nih.gov/26641895
Autor:
Manuel Marquez, ‡ Jose María López-Bes, Modesto Orozco, Jonathan L. Sessler, F. Javier Luque, J. Ramon Blas
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 13(4)
Molecular dynamics simulations show that calix[4]pyrrole (CP) and octafluorocalix[4]pyrrole (8F-CP) are extremely flexible molecules. CP mainly adopts the 1,3-alternate conformation in all the solvents, although the percentage of alternative conforma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::125ef746f6a59e77b93bae23677150c2
https://pubmed.ncbi.nlm.nih.gov/17086569
https://pubmed.ncbi.nlm.nih.gov/17086569
Publikováno v:
Scopus-Elsevier
High-level ab initio quantum mechanical methods have been used to analyze the tautomeric preferences in the gas phase and in aqueous solution of three important five-member heterocycles: 4-(5-)methylimidazole, 5-hydroxyisoxazole, and 3-hydroxypyrazol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e618fbcbecef24b0f707d0606eb9b2b6
http://www.scopus.com/inward/record.url?eid=2-s2.0-0038877591&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-0038877591&partnerID=MN8TOARS
Autor:
F. Javier Luque, Tim Meyer, Antonion Valencia, Carles Ferrer, ‡ Jose María López-Bes, Modesto Orozco, Xavier de la Cruz, Alberto Perez, Manuel Rueda, Agnes Noy, Juan Fernández-Recio, Ramon Pouplana
Publikováno v:
Scopus-Elsevier
ResearcherID
ResearcherID
Analysis, storage, and transfer of molecular dynamic trajectories are becoming the bottleneck of computer simulations. In this paper we discuss different approaches for data mining and data processing of huge trajectory files generated from molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ec17f0e5675b04e0d366525cc0eb0af
http://www.scopus.com/inward/record.url?eid=2-s2.0-30744445978&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-30744445978&partnerID=MN8TOARS