Showing results (3891-3900 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|December 3, 2014
The Iterative Protein Redesign and Optimization (IPRO) suite of programsRobert J Pantazes, Matthew J Grisewood, Tong Li, et al.Journal of Computational Chemistry|November 22, 2014
Paramfit: automated optimization of force field parameters for molecular dynamics simulationsRobin M Betz, Ross C WalkerJournal of Computational Chemistry|March 5, 2016
A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theoryHoora Shaghaghi, Hossein Pasha Ebrahimi, Fariba Fathi, et al.Journal of Computational Chemistry|November 28, 2015
Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distributionRyuhei Harada, Tomotake Nakamura, Yasuteru ShigetaJournal of Computational Chemistry|December 16, 2015
Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theoryHaitao Sun, Shian Zhang, Cheng Zhong, et al.Journal of Computational Chemistry|November 19, 2013
Adsorption of multivalent alkylthiols on Au(111) surface: insights from DFTEdoardo Fertitta, Elena Voloshina, Beate PaulusJournal of Computational Chemistry|November 20, 2013
Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulationMaria M Reif, Chris OostenbrinkJournal of Computational Chemistry|December 11, 2013
Why is N···Be distance of NH3H(+)···DBeH shorter than that of NH3D(+)···HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomersTaro Udagawa, Masanori TachikawaJournal of Computational Chemistry|October 10, 2013
Ab initio molecular dynamics study of ethylene adsorption onto Si(001) surface: short-time Fourier transform analysis of structural coordinate autocorrelation functionYung Ting Lee, Jyh Shing LinJournal of Computational Chemistry|August 22, 2014
Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamicsWei Chen, Jana K ShenPageof 598