Showing results (4651-4660 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|October 18, 2019
Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the PosesYoshitake Sakae, Bin W Zhang, Ronald M Levy, et al.Journal of Computational Chemistry|March 18, 2022
PharmRF: A machine-learning scoring function to identify the best protein-ligand complexes for structure-based pharmacophore screening with high enrichmentsSivakumar Prasanth Kumar, Nandan Y Dixit, Chirag N Patel, et al.Journal of Computational Chemistry|April 23, 2022
Prediction of acid pKa values in the solvent acetone based on COSMO-RSNiklas Sülzner, Julia Haberhauer, Christof Hättig, et al.Journal of Computational Chemistry|April 6, 2022
Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene networkPavel Rublev, Nikolay V Tkachenko, Alexander I BoldyrevJournal of Computational Chemistry|March 18, 2022
BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculationsJoachim Laun, Thomas BredowJournal of Computational Chemistry|September 30, 2021
Repurposing fusion inhibitor peptide against SARS-CoV-2Faiyaz Md Efaz, Shafiqul Islam, Shafi Ahmad Talukder, et al.Journal of Computational Chemistry|October 15, 2021
Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation spaceTina Mathea, Taras Petrenko, Guntram RauhutJournal of Computational Chemistry|March 17, 2022
The effect of off-center -hole on the atom-centered partial charges in halogenated moleculesAneta Leskourová, Michal H KolářJournal of Computational Chemistry|February 17, 2022
Guide to tuning the chalcone molecular properties based on the push-pull effect energy scale created via the molecular tailoring approachAndrei V Afonin, Danuta Rusinska-RoszakJournal of Computational Chemistry|March 21, 2022
Terminal end-on coordination of dinitrogen versus isoelectronic CO: A comparison using the charge displacement analysisManuel Schmitt, Ingo KrossingPageof 598