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Journal of Computational Chemistry|May 13, 2023
Bonding and stability of elusive silaboryne (SiB) and germaboryne (GeB) with donor base ligandsSujit Das, Kavita Devi, Sonam Suthar, et al.Journal of Computational Chemistry|May 16, 2023
Enhanced sampling in explicit solvent by deep learning module in FSATOOLMincong Wu, Jun Liao, Zirui Shu, et al.Journal of Computational Chemistry|January 8, 2014
A QM/MM study on the reaction pathway leading to 2-aceto-2-hydroxybutyrate in the catalytic cycle of AHASLeslie Sánchez, Gonzalo A Jaña, Eduardo J DelgadoJournal of Computational Chemistry|January 8, 2014
Effect of substitutionally boron-doped single-walled semiconducting zigzag carbon nanotubes on ammonia adsorptionTalapunur Vikramaditya, Kanakamma SumithraJournal of Computational Chemistry|September 26, 2012
Rotamer decomposition and protein dynamics: efficiently analyzing dihedral populations from molecular dynamicsHiroshi Watanabe, Marcus Elstner, Thomas SteinbrecherJournal of Computational Chemistry|September 29, 2012
Esters flash point prediction using artificial neural networksGonzalo Astray, Juan F Gálvez, Juan C Mejuto, et al.Journal of Computational Chemistry|October 31, 2012
Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamicsVladimir V Rybkin, Anton O Simakov, Vebjørn Bakken, et al.Journal of Computational Chemistry|November 2, 2012
Water PMF for predicting the properties of water molecules in protein binding siteMingyue Zheng, Yanlian Li, Bing Xiong, et al.Journal of Computational Chemistry|November 2, 2012
PaDEL-DDPredictor: open-source software for PD-PK-T predictionYuye He, Chin Yee Liew, Nitin Sharma, et al.Journal of Computational Chemistry|November 2, 2012
Calculating standard reduction potentials of [4Fe-4S] proteinsBradley Scott Perrin, Shuqiang Niu, Toshiko IchiyePageof 593