共 50 条
- [41] Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculationJOURNAL OF CHEMICAL PHYSICS, 2020, 152 (24):Urano, RyoShinoda, WataruYoshii, NoriyukiOkazaki, Susumu
- [43] Free energy calculation using molecular dynamics simulation combined with the three dimensional reference interaction site model theory. I. Free energy perturbation and thermodynamic integration along a coupling parameterJOURNAL OF CHEMICAL PHYSICS, 2010, 133 (04):Miyata, TatsuhikoIkuta, YasuhiroHirata, Fumio
- [44] Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (12) : 6443 - 6459Prasetyo, NikoHuenenberger, Philippe H.Hofer, Thomas S.
- [45] Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinateJOURNAL OF CHEMICAL PHYSICS, 2011, 134 (04):Miyata, TatsuhikoIkuta, YasuhiroHirata, Fumio
- [46] CALCULATION OF GROUND-STATE ENERGY, LOWEST PI-PI-STAR ENERGIES AND 1ST IONIZATION-POTENTIAL OF TRANSBUTADIENE USING A NON-PERTURBATIVE MANY-BODY THEORY FOR OPEN-SHELL SYSTEMSINDIAN JOURNAL OF PHYSICS AND PROCEEDINGS OF THE INDIAN ASSOCIATION FOR THE CULTIVATION OF SCIENCE-PART B, 1977, 51 (03): : 189 - 194MUKHOPADHYAY, AMOITRA, RK
- [47] WATER-WATER AND WATER-ION POTENTIAL FUNCTIONS INCLUDING TERMS FOR MANY-BODY EFFECTS, CALCULATION OF FREE-ENERGY CHANGES IN ION-WATER CLUSTERS USING NONADDITIVE POTENTIAL AND THE MONTE-CARLO METHODS - REPLYJOURNAL OF CHEMICAL PHYSICS, 1988, 88 (12): : 8017 - 8017KOLLMAN, PLYBRAND, TCIEPLAK, P
- [48] WATER-WATER AND WATER-ION POTENTIAL FUNCTIONS INCLUDING TERMS FOR MANY-BODY EFFECTS, CALCULATION OF FREE-ENERGY CHANGES IN ION-WATER CLUSTERS USING NONADDITIVE POTENTIALS AND THE MONTE-CARLO METHOD - COMMENTJOURNAL OF CHEMICAL PHYSICS, 1988, 88 (12): : 8016 - 8017BERNE, BJWALLQVIST, A
- [49] Evaluation of the Anisotropic Analytical Algorithm (AAA) Heterogeneity Correction Dose Calculation in Flattened and Flattening-Filter-Free (FFF) Beams for High Energy X-Ray Beams Using the Radiological Physics Center (RPC) Lung PhantomMEDICAL PHYSICS, 2012, 39 (06) : 3807 - 3807Repchak, R.Molineu, A.Popple, R.Kry, S.Howell, R.Followill, D.
- [50] Calculation of salt-dependent free energy of binding of β-lactoglobulin homodimer formation and mechanism of dimer formation using molecular dynamics simulation and three-dimensional reference interaction site model (3D-RISM): diffuse salt ions and non-polar interactions between the monomers favor the dimer formationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (04) : 2142 - 2156Srivastava, RakeshChattopadhyaya, MausumiBandyopadhyay, Pradipta
