Wagner, "Visualization of MD and MC Simulations for Atomistic Modeling", Computer Physics Communications, (2002) 147, p. 665-9.J. Adler, A. Hashibon, N. Schreiber, A. Sorkin, S. Sorkin, and G. Wagner, "Visualization of MD and MC simulations for atomistic modeling", Computer Physics ...
The MD results agree well with the equilibrium crystal structure, while significant differences between the MD and MC simulations are attributed to various sources. Both the MD and MC simulated melt structures do not confirm Gilbert's dissociation scheme for the hexafluoroaluminate anion....
MD simulations are carried out on the sI CO_2-CH_4 mixed hydrates in the constant-NVT and constant-NPT ensembles for the two cases of CO_2 occupancy. One is 75% called normal, the other is 87.5%. The simulations results show that the hydrate structure can be maintained both for the ...
AL Perryman,JH Lin,JA Mccammon - 《Protein Science》 被引量: 305发表: 2004年 Enhanced sampling techniques in molecular dynamics simulations of biological systems Insufficient conformational sampling often limits molecular dynamics applications.REMD and metadynamics allow a broader exploration of the energy...
First, given a set of MRAM parameters, initial non-stochastic simulations are compared against OOMMF simulation results. The tolerances are adjusted till the results match. At this point, the model is frozen and exported to Verilog-A. The subsequent simulation validates the tolerances needed for ...
Scripts to run Gaussian Accelerated MD (GAMD) simulations and post-processing author: Peter M.U. Ung @ MSSM/Yale vers: 1. 2019.05 See the original webpage and papers for more details: Hyperdyanmics: Unconstrained Gaussian Accelerated MD simulation method Reference 1: Miao, Y.; Feher, V....
Performing both simple and advanced MD simulations interactively, QwikMD automates as many steps as necessary for preparing, carrying out, and analyzing simulations while checking for common errors and enabling reproducibility. QwikMD meets also the needs of experts in the field, increasing the ...
DCMD permeate flux, kg m−2h−1, simulations over the membrane surface computed using a coupled mass and heat transfer phenomena model developed in this work.aLab-scale membrane test (M0) under defined conditions and an effective area of 0.01 m2;bscaled-up MD modules replicating the labora...
While tRNA and aminoacyl-tRNA synthetases are classes of biomolecules that have been extensively studied for decades, the finer details of how they carry out their fundamental biological functions in protein synthesis remain a challenge. Recent molecular dynamics (MD) simulations are verifying experimental...
recently introduced methods, namely, MDSPACE and MDTOMO, to obtain continuous conformational landscapes of biomolecules by analyzing in vitro and in situ cryo-EM data (single particle images and subtomograms) based on molecular dynamics simulations of an available atomic model of one of the ...