Showing results (471-480 of 11,259) with videos related to
Sort By:
Pageof 1,126
Journal of Chemical Theory and Computation|March 24, 2025
Multisite λ-Dynamics for Protein-DNA Binding Affinity PredictionCarmen Al Masri, Jonah Z Vilseck, Jin Yu, et al.Journal of Chemical Theory and Computation|March 26, 2025
Going beyond the Computational Tool: Fermi Potential from DFT as an Electron (De)Localization Descriptor for Correlated Wave FunctionsElena O Levina, Vladimir G TsirelsonJournal of Chemical Theory and Computation|March 25, 2025
An Investigation of Physics Informed Neural Networks to Solve the Poisson-Boltzmann Equation in Molecular ElectrostaticsMartín A Achondo, Jehanzeb H Chaudhry, Christopher D CooperJournal of Chemical Theory and Computation|March 24, 2025
Hybrid Gauge Approach for Accurate Real-Time TDDFT Simulations with Numerical Atomic OrbitalsHaotian Zhao, Lixin HeJournal of Chemical Theory and Computation|March 24, 2025
Divide-and-Conquer ABFE: Improving Free Energy Calculations by Enhancing Water SamplingRunduo Liu, Yufen Yao, Wanyi Huang, et al.Journal of Chemical Theory and Computation|March 17, 2025
Quantitative Theory for Critical Conditions of Like-Charge Attraction between Polarizable SpheresYanyu Duan, Zecheng GanJournal of Chemical Theory and Computation|April 16, 2013
Generating reservoir conformations for replica exchange through the use of the conformational space annealing methodAsim Okur, Benjamin T Miller, Keehyoung Joo, et al.Journal of Chemical Theory and Computation|February 16, 2013
The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical VariablesJohn C Faver, Wei Yang, Kenneth M MerzJournal of Chemical Theory and Computation|May 24, 2013
Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous SolutionBrian R White, Carston R Wagner, Donald G Truhlar, et al.Journal of Chemical Theory and Computation|July 2, 2013
Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation StrategyElbek K Kurbanov, Hannah R Leverentz, Donald G Truhlar, et al.Pageof 1,126