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A multilevel strategy for the exploration of the conformational flexibility of small molecules
(American Chemical Society, 2012-05)
Predicting the conformational preferences of flexible compounds is still a challenging problem with important implications in areas such as molecular recognition and drug design. In this work, we describe a multilevel ...
Sequential nearest-neighbor effects on computed 13Cα chemical shifts
(Springer, 2010-09)
To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of 13Cα chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in ...
The Pollica perspective on the (super)-conformal world
(2021-07-01)
This manuscript samples a series of recent results in the quest for a systematic understanding of the space of conformal field theories, with a particular focus on theories with extended supersymmetry. The large majority ...
Deep Learning Unravels a Dynamic Hierarchy While Empowering molecular Dynamics Simulations
(Wiley VCH Verlag, 2020-02-13)
Molecular dynamics (MD) provide predictive understanding of the behavior of condensed matter. However, its true potential remains largely untested because relevant timescales are often inaccessible, limited portions of ...
Charting molecular free-energy landscapes with an atlas of collective variables
(American Institute of Physics, 2016-11)
Collective variables (CVs) are a fundamental tool to understand molecular flexibility, to compute free energy landscapes, and to enhance sampling in molecular dynamics simulations. However, identifying suitable CVs is ...
La lectura como saber dominante en los estudiantes de educación básica-1.
(Universidad de Guayaquil. Facultad de Filosofía, Letras y Ciencias de la Educación., 2022-04)
El actual estudio realizado tiene la finalidad de demostrar la importancia de crear buenas bases lectoras en nuestros estudiantes, descubriendo los procesos pedagógicos que son utilizados en espacios bibliotecarios e ...
Simultaneous Orientational and Conformational Molecular Dynamics in Solid 1,1,2-Trichloroethane
(American Chemical Society, 2018-03-22)
The molecular dynamics in the ambient-pressure solid phase of 1,1,2-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline ...
Multifunctional cytochrome c: learning new tricks from an old dog
(American Chemical Society, 2017-11)
Cytochrome c (cyt c) is a small soluble heme protein characterized by a relatively flexible structure, particularly in the ferric form, such that it is able to sample a broad conformational space. Depending on the specific ...