Name: Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability (en Inglés)
Price: 3718.69 MXN
Availability: InStock
Author: Mochizuki, Yuji ; Tanaka, Shigenori ; Fukuzawa, Kaori
ISBN: 9789811592379

Envío gratis

portada Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability (en Inglés)

Formato

Libro Físico

Editorial

Springer

Autor

Mochizuki, Yuji ; Tanaka, Shigenori ; Fukuzawa, Kaori

Idioma

Inglés

N° páginas

616

Encuadernación

Tapa Blanda

Dimensiones

23.4 x 15.6 x 3.2 cm

Peso

0.87 kg.

ISBN13

9789811592379

Categorías

Farmacia y prescripción
Química física

Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability (en Inglés)

Mochizuki, Yuji ; Tanaka, Shigenori ; Fukuzawa, Kaori (Autor) · Springer · Tapa Blanda

Libro Nuevo

$ 3,718.69

$ 6,197.81

Ahorras: $ 2,479.12

40% descuento

Envío normal

Origen: Estados Unidos (Costos de importación incluídos en el precio)

Se enviará desde nuestra bodega entre el Lunes 29 de Julio y el Martes 06 de Agosto.

Lo recibirás en cualquier lugar de México entre 1 y 3 días hábiles luego del envío.

Reseña del libro "Recent Advances of the Fragment Molecular Orbital Method: Enhanced Performance and Applicability (en Inglés)"

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.