Results 61 to 70 of about 4,764,380 (406)
Transferable atomic multipole machine learning models for small organic molecules [PDF]
, 2015 Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions.
Andrienko, Denis +2 more
core +4 more sources
Molecular machine learning with conformer ensembles
Machine Learning: Science and Technology, 2023 Abstract Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure–property relationships from experimental data and make rapid predictions over virtual libraries.
Simon Axelrod, Rafael Gómez-Bombarelli
openaire +3 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2018 Four 1-aryl-1H-pyrazole-3,4-dicarboxylate derivatives, one acid, two esters and a dicarbohydrazide have been synthesized starting from 3-aryl sydnones, and structurally characterized.
Asma +4 more
doaj +1 more source
Molecular Recognition as an Information Channel: The Role of Conformational Changes [PDF]
Workshop on Biological and Bio-Inspired Information Theory, 43rd
Annual Conference on Information Sciences and Systems, March 18-20, 2009 2009
, Page(s): 835 - 840, 2010 Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar competing molecules.
arxiv +1 more source
Conformation of Circular DNA in 2 Dimensions
, 2008 The conformation of circular DNA molecules of various lengths adsorbed in a 2D conformation on a mica surface is studied. The results confirm the conjecture that the critical exponent $\nu$ is topologically invariant and equal to the SAW value (in the ...
A. D. Bates +5 more
core +1 more source
Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution [PDF]
, 2013 Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics.
Noe, Frank +1 more
core +3 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2015 In the molecules of the title compounds, methyl 5-bromo-2-[(2-chloroquinolin-3-yl)methoxy]benzoate, C18H13BrClNO3, (I), methyl 5-bromo-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate, C19H15BrClNO3, (II), methyl 2-[(2-chloro-6-methylquinolin-3-yl ...
Haliwana B. V. Sowmya +6 more
doaj +1 more source
Molecular geometry prediction using a deep generative graph neural network [PDF]
Scientific Reports 9: 20381, 2019, 2019 A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional conformation generation methods minimize hand-designed molecular force field energy functions that are often not well ...
arxiv +1 more source
Helix untwisting and bubble formation in circular DNA [PDF]
, 2013 The base pair fluctuations and helix untwisting are examined for a circular molecule. A realistic mesoscopic model including twisting degrees of freedom and bending of the molecular axis is proposed.
Bates A. D. +3 more
core +2 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2017 In both 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3- benzothiazol-3-ium benzoate, C11H19N2S+·C7H5O2−, (I), and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate (2,4,6-trinitrophenolate), C11H19N2S+·C6H2N3O7−, (II), the
Belakavadi K. Sagar +4 more
doaj +1 more source