共 50 条
- [31] Transition-tempered metadynamics accelerates the convergence of free energy surfaces in biomolecular systems from QM/MM simulationABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252Sun, RuiSode, OlaseniDama, JamesVoth, Gregory
- [32] PHYS 227-Construction and uses of full-dimensional global potential energy surfacesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232Braams, Bastiaan J.Bowman, Joel M.
- [33] Free energy perturbation calculations with combined QM/MM Potentials complications, simplifications, and applications to redox potential calculationsJOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (33): : 8643 - 8653Li, GHZhang, XDCui, Q
- [34] Validation of linear response approximation of the free energy perturbation while moving from the reference potential to the ab initio QM/MM potentialABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244Plotnikov, NikolayWarshel, Arieh
- [35] Completely general methodology for the interpolation of QM potential energy and gradient surfaces of large and diverse chemical systemsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244Salazar, Michael R.
- [36] GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based NavigationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (10) : 4088 - 4098Ock, JanghoonMollaei, ParisaBarati Farimani, Amir
- [37] Accurate and Efficient Treatment of Continuous Solute Charge Density in the Mean-Field QM/MM Free Energy CalculationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (01) : 188 - 203Nakano, HiroshiYamamoto, Takeshi
- [38] PHYS 565-Exploring excited states' potential energy surfaces and conical intersections in DNA basesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232Epifanovsky, EvgenyKrylov, Anna I.
- [39] MM3 potential energy surfaces of trisaccharide models of λ-, μ-, and v-carrageenansCARBOHYDRATE RESEARCH, 2006, 341 (15) : 2531 - 2542Stortz, Carlos A.
- [40] Efficient Approximation of Potential Energy Surfaces with Mixed-Basis InterpolationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (09) : 5673 - 5683Morrow, ZacharyKwon, Hyuk-YongKelley, C. T.Jakubikova, Elena