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Journal of Computational Chemistry|March 10, 2011
Three-dimensional visualization of the first hyperpolarizability tensorAdam Tuer, Serguei Krouglov, Richard Cisek, et al.Journal of Computational Chemistry|March 10, 2011
Wordom: a user-friendly program for the analysis of molecular structures, trajectories, and free energy surfacesMichele Seeber, Angelo Felline, Francesco Raimondi, et al.Journal of Computational Chemistry|March 10, 2011
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computersBarbara Collignon, Roland Schulz, Jeremy C Smith, et al.Journal of Computational Chemistry|August 5, 2011
Glycan Reader: automated sugar identification and simulation preparation for carbohydrates and glycoproteinsSunhwan Jo, Kevin C Song, Heather Desaire, et al.Journal of Computational Chemistry|August 5, 2011
Specific interactions and binding free energies between thermolysin and dipeptides: molecular simulations combined with ab initio molecular orbital and classical vibrational analysisKenichi Dedachi, Tatsuya Hirakawa, Seiya Fujita, et al.Journal of Computational Chemistry|August 5, 2011
Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulationsKenta Yamada, Yoshiyuki Koyano, Takuya Okamoto, et al.Journal of Computational Chemistry|August 13, 2011
QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analysesJie Xu, Lei Wang, Luoxin Wang, et al.Journal of Computational Chemistry|August 13, 2011
Zinc-homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studiesSafwat Abdel-Azeim, Xin Li, Lung Wa Chung, et al.Journal of Computational Chemistry|April 7, 2011
Determining equilibrium constants for dimerization reactions from molecular dynamics simulationsDjurre H De Jong, Lars V Schäfer, Alex H De Vries, et al.Journal of Computational Chemistry|April 5, 2011
An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: implications for the parameterization of molecular mechanics force fieldsZhiwei Liu, Alexey Teslja, Vojislava PophristicPageof 593