Recent Advances of the Fragment Molecular Orbital Method
portes grátis
Recent Advances of the Fragment Molecular Orbital Method
Enhanced Performance and Applicability
Fukuzawa, Kaori; Mochizuki, Yuji; Tanaka, Shigenori
Springer Verlag, Singapore
01/2022
616
Mole
Inglês
9789811592379
15 a 20 dias
949
Descrição não disponível.
Part 1: Positioning of FMO.- Fragment molecular orbital method as cluster expansion.- Comparison of various fragmentation methods for quantum chemical calculations of large molecular systems.- Part 2: Programs.- Recent development of the fragment molecular orbital method in GAMESS.- The ABINIT-MP program.- PAICS: Development of An Open-Source Software of Fragment Molecular Orbital Method for Biomolecule.- Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration.- Part 3: Pharmaceutical activities.- How to perform FMO calculation in Drug Discovery.- FMO drug design consortium.- Development of an automated FMO calculation protocol to construction of FMO database.- Application of FMO to ligand design: SBDD, FBDD, and protein-protein interaction.- Drug Discovery Screening by Combination of X-ray Crystal Structure Analysis and FMO Calculation .- Cooperative study combining X-ray crystal structure analysis and FMO calculation: Interaction analysis of FABP4 inhibitors.- Application of FMO for protein-ligand binding affinity prediction.- Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation.- Pharmaceutical Industry - Academia Cooperation.- Elucidating the efficacy of clinical drugs using FMO.- Application of Fragment Molecular Orbital Calculations to Functional Analysis of Enzymes.- AnalysisFMO toolkit: A PyMOL plugin for 3D-visualization of interaction energies in proteins (3D-VIEP) calculated by the FMO method.- Part 4: New methods and applications.- FMO interfaced with Molecular Dynamics simulation.- Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies.- Modeling of solid and surface.- Development of the analytic second derivatives for the fragment molecular orbital method .- The FMO-DFTB Method.- Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory.- New methodology and framework.- New methodology and framework Information science-assisted analysis of FMO results for Drug Design.- Extension to multiscale simulations.- FMO-based investigations of excited-state dynamics in molecular aggregates.- Application of the fragment molecular orbital method to organic charge transport materials in xerography: a feasibility study and a charge mobility analysis.- Group molecular orbital method and Python-based programming approach.- Multi-level parallelization of the fragment molecular orbital method in GAMESS.
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Fragment molecular orbital;FMO;Parallel computation;Interaction analyses;Structure based drug design
Part 1: Positioning of FMO.- Fragment molecular orbital method as cluster expansion.- Comparison of various fragmentation methods for quantum chemical calculations of large molecular systems.- Part 2: Programs.- Recent development of the fragment molecular orbital method in GAMESS.- The ABINIT-MP program.- PAICS: Development of An Open-Source Software of Fragment Molecular Orbital Method for Biomolecule.- Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration.- Part 3: Pharmaceutical activities.- How to perform FMO calculation in Drug Discovery.- FMO drug design consortium.- Development of an automated FMO calculation protocol to construction of FMO database.- Application of FMO to ligand design: SBDD, FBDD, and protein-protein interaction.- Drug Discovery Screening by Combination of X-ray Crystal Structure Analysis and FMO Calculation .- Cooperative study combining X-ray crystal structure analysis and FMO calculation: Interaction analysis of FABP4 inhibitors.- Application of FMO for protein-ligand binding affinity prediction.- Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation.- Pharmaceutical Industry - Academia Cooperation.- Elucidating the efficacy of clinical drugs using FMO.- Application of Fragment Molecular Orbital Calculations to Functional Analysis of Enzymes.- AnalysisFMO toolkit: A PyMOL plugin for 3D-visualization of interaction energies in proteins (3D-VIEP) calculated by the FMO method.- Part 4: New methods and applications.- FMO interfaced with Molecular Dynamics simulation.- Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies.- Modeling of solid and surface.- Development of the analytic second derivatives for the fragment molecular orbital method .- The FMO-DFTB Method.- Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory.- New methodology and framework.- New methodology and framework Information science-assisted analysis of FMO results for Drug Design.- Extension to multiscale simulations.- FMO-based investigations of excited-state dynamics in molecular aggregates.- Application of the fragment molecular orbital method to organic charge transport materials in xerography: a feasibility study and a charge mobility analysis.- Group molecular orbital method and Python-based programming approach.- Multi-level parallelization of the fragment molecular orbital method in GAMESS.
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