Results 31 to 40 of about 11,438,583 (298)
Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures [PDF]
, 2013 Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models.
Acquaviva*, Andrea +11 more
core +1 more source
IUCrJ, 2020 High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov +5 more
doaj +1 more source
Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Acta Crystallographica Section E: Crystallographic Communications, 2018 The molecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one, C28H25NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(diphenylamino)phenyl]prop-2-en-1-one, C35H25NO, (II), with the fused ...
Dian Alwani Zainuri +2 more
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Electrostatic complementarity at the interface drives transient protein-protein interactions
Scientific Reports, 2023 Understanding the mechanisms driving bio-molecules binding and determining the resulting complexes’ stability is fundamental for the prediction of binding regions, which is the starting point for drug-ability and design.
Greta Grassmann +6 more
doaj +1 more source
Molecules, 2022 In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi +5 more
doaj +1 more source
Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
Ingeniería y Ciencia, 2014 In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated.
Juan Manuel Gonzalez Carmona +4 more
doaj +1 more source
Variations in the electrostatic landscape of class II human leukocyte antigen molecule induced by modifications in the myelin basic protein peptide: a theoretical approach. [PDF]
PLoS ONE, 2009 The receptor-ligand interactions involved in the formation of the complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed in the ...
William A Agudelo +5 more
doaj +1 more source
Crystals, 2023 The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods.
Monika Kadela-Tomanek +4 more
doaj +1 more source
On the electrostatic potential profile in biased molecular wires
The Journal of Chemical Physics, 2002 The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas–Fermi-type screening model. In particular, the relationship between this profile and the lateral molecular cross section is examined. We find that a transition from a linear potential profile to a potential that drops mainly near the molecule ...
Nitzan, Abraham +3 more
openaire +4 more sources
ON ELECTROSTATIC ANALOGY OF MAGNETOSTATIC FIELD IN INHOMOGENEOUS MAGNETIZED MEDIUM
Electrical engineering & Electromechanics, 2017 Purpose. The application in electrostatic analogy of magnetostatics for inhomogeneous magnetized media of two known magnetization models. Methodology.
V. M. Mikhailov, K. V. Chunikhin
doaj +1 more source