Showing results (261-270 of 5,927) with videos related to

Sort By:
Pageof 593
Journal of Computational Chemistry|May 13, 2008
Improved pK(a) prediction: combining empirical and semimicroscopic methodsGernot Kieseritzky, E W Knapp
Journal of Computational Chemistry|April 10, 2025
MolRWKV: Conditional Molecular Generation Model Using Local Enhancement and Graph EnhancementXihan Li, Kuanping Gong, Yongquan Jiang, et al.
Journal of Computational Chemistry|April 9, 2025
Docking Survey, ADME, Toxicological Insights, and Mechanistic Exploration of the Diels-Alder Reaction Between Hexachlorocyclopentadiene and DichloroethyleneAgnieszka Kącka-Zych, Abdellah Zeroual, Asad Syed, et al.
Journal of Computational Chemistry|April 24, 2025
The Role of Gold in Modifying the Structural Stabilities, Superhalogen Properties, and Double Aromaticity of Cyclic Carbon Clusters: Insights From AuC20 - and AuC20Sheng-Jie Lu, Guo-Jin Cao, Zhao-Ou Gao
Journal of Computational Chemistry|April 18, 2025
Studying the Protein Thermostabilities and Folding Rates by the Interaction Energy Network in SolventJun Liao, Mincong Wu, Fanjun Meng, et al.
Journal of Computational Chemistry|April 19, 2025
Atomic Neural Network for Calculation of Solvation Free Energies in Organic SolventsSergei F Vyboishchikov
Journal of Computational Chemistry|April 19, 2025
On the Use of PDB X-Ray Crystal Structures as Force Field Target and Validation Data for Pyranose Ring PuckeringOlgun Guvench, Andrew L Straffin
Journal of Computational Chemistry|May 3, 2025
Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-PlatformRiccardo Conte, Michele Gandolfi, Davide Moscato, et al.
Journal of Computational Chemistry|March 31, 2025
DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable EnergyAdil Es-Smairi, Samah Al-Qaisi, N Sfina, et al.
Journal of Computational Chemistry|June 13, 2025
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium-Binding Proteins and Its Validation Through QM/MM MD SimulationsMatteo Orlandi, Marina Macchiagodena, Piero Procacci, et al.
Pageof 593