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Journal of Computational Chemistry|November 1, 2015
The hydration properties of carboxybetaine zwitterion brushesHongbo Du, Xianghong QianJournal of Computational Chemistry|November 1, 2015
Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational studyM Althaf Hussain, Dolly Vijay, G Narahari SastryJournal of Computational Chemistry|October 16, 2015
Simulated tempering based on global balance or detailed balance conditions: Suwa-Todo, heat bath, and Metropolis algorithmsYoshiharu Mori, Hisashi OkumuraJournal of Computational Chemistry|January 28, 2016
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSARTiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, et al.Journal of Computational Chemistry|January 28, 2016
Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)Xin Zhang, Yuan Zhao, Honggao Yan, et al.Journal of Computational Chemistry|February 3, 2016
Fast search algorithms for computational protein designSeydou Traoré, Kyle E Roberts, David Allouche, et al.Journal of Computational Chemistry|February 3, 2016
A genetic algorithm encoded with the structural information of amino acids and dipeptides for efficient conformational searches of oligopeptidesXiao Ru, Ce Song, Zijing LinJournal of Computational Chemistry|February 4, 2016
Cuby: An integrative framework for computational chemistryJan ŘezáčJournal of Computational Chemistry|February 12, 2016
Interplay between aromaticity and strain in double group transfer reactions to 1,2-benzyneIsrael Fernández, Fernando P CossíoJournal of Computational Chemistry|February 12, 2016
Model parameters for simulation of physiological lipidsRonald D Hills, Nicholas McGlincheyPageof 593