Results 81 to 90 of about 1,994,057 (402)
Molecular dynamics simulations and drug discovery [PDF]
BMC Biology, 2011 This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of ...
Durrant, Jacob D, McCammon, J Andrew
openaire +6 more sources
Advanced Engineering Materials, EarlyView.An electronic system is presented consisting of a silver thin‐film electrode on a polyimide substrate working both as a heating element and a resistive temperature sensor, generating millisecond heat pulses with very fast heating and cooling rates and a flat peak temperature with a tunable duration.
Bahman K. Boroujeni +5 more
wiley +1 more source
MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS
TASK Quarterly, 2001 A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers.
MICHAŁ BANASZAK
doaj
GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers [PDF]
J. Phys.: Conf. Ser. 215,012119 (2010), 2009 Polymerization of C60 molecular crystal under high pressure and high temperature is simulated by using linear scaling tight binding molecular dynamics (TBMD) with Graphic Processing Unit (GPU) as a computational accelerator for matrix-matrix multiplication. Two sets of tight binding parameters were tested.
arxiv +1 more source
A scalar model of inhomogeneous elastic and granular media
, 2000 We investigate theoretically how the stress propagation characteristics of granular materials evolve as they are subjected to increasing pressures, comparing the results of a two-dimensional scalar lattice model to those of a molecular dynamics ...
Coppersmith, S. N., Nguyen, M. L.
core +1 more source
Advanced Engineering Materials, EarlyView.Hydrostatic bearings excel in high‐precision applications, but their performance hinges on a continuous external supply. This study evaluates various material combinations for sliding surfaces to mitigate damage during supply failures or misalignment and to discover the most effective materials identified for enhancing the reliability and efficiency of
Michal Michalec +6 more
wiley +1 more source
Digital quantum simulation of molecular dynamics and control
Physical Review Research, 2021 Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials applications ...
Alicia B. Magann +3 more
doaj +1 more source
Multiscale modelling of liquids with molecular specificity [PDF]
, 2006 The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible
arxiv +1 more source
Molecular dynamics simulation of humic substances
Chemical and Biological Technologies in Agriculture, 2014 Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water.
Mario Orsi
semanticscholar +1 more source
A semi-schematic model for the center of mass dynamics in supercooled molecular liquids
, 1997 We introduce a semi-schematic mode-coupling model to describe the slow dynamics in molecular liquids, retaining explicitly only the description of the center of mass degrees of freedom.
A. P. Sokolov +30 more
core +1 more source