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Tipi di risorsa: Libro cartaceo Libro elettronico Articolo Rivista Tesi Capitolo
Ricerca accademica
Annals of West University of Timisoara: Physics
Articolo
Articolo
Annals of West University of Timisoara: Physics
Sciendo; Poland · ISSN 1224-9718
Materie / parole chiave: medical physics, applied physics, materials science, theoretical physics, computational physics; Science: Physics
Idioma English
Acceso abiertoRuta libre sin proxy. Acceso recomendado cuando no hay suscripción activa.Disponible en 2 proveedores
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Iraqi Journal of Physics
Articolo
Articolo
Iraqi Journal of Physics
University of Baghdad; Iraq · ISSN 2070-4003
Materie / parole chiave: nanotechnology, remote sensing, computational physics, medical physics, solid state physics; Science: Physics
Idioma English
Acceso abiertoRuta libre sin proxy. Acceso recomendado cuando no hay suscripción activa.
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Mathematics and Computational Sciences
Articolo
Articolo
Mathematics and Computational Sciences
Qom University of Technology; Iran, Islamic Republic of · ISSN 2717-2708
Materie / parole chiave: mathematics, applied mathematics, computational mathematics, computational physics, mathematical sciences; Science: Mathematics
Idioma English
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SciPost Physics Codebases
Articolo
Articolo
SciPost Physics Codebases
SciPost; Netherlands · ISSN 2949-804X
Materie / parole chiave: physics, software, numerics, algorithms, codebases, computational physics; Science: Physics
Idioma English
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Gravity: Jurnal Ilmiah Penelitian dan Pembelajaran Fisika
Articolo
Articolo
Gravity: Jurnal Ilmiah Penelitian dan Pembelajaran Fisika
Universitas Sultan Ageng Tirtayasa; Indonesia · ISSN 2442-515X
Materie / parole chiave: physics, gravity, education, theoretical physics, computational physics; Education: Special aspects of education; Science: Astronomy: Astrophysics; Science: Physics
Idioma English
Acceso abiertoRuta libre sin proxy. Acceso recomendado cuando no hay suscripción activa.Disponible en 2 proveedores
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Inovasi Fisika Indonesia
Articolo
Articolo
Inovasi Fisika Indonesia
Universitas Negeri Surabaya; Indonesia · ISSN 2302-4216
Materie / parole chiave: physics, instrumentation, materials science, geophysics, computational physics, optics; Science: Physics
Idioma Indonesian
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Spektra: Jurnal Fisika dan Aplikasinya
Articolo
Articolo
Spektra: Jurnal Fisika dan Aplikasinya
Universitas Negeri Jakarta; Indonesia · ISSN 2541-3384
Materie / parole chiave: instrumentation and computational physics, material physics, theoretical physics, applied physics; Science: Astronomy: Astrophysics; Science: Physics; Technology: Mechanical engineering and machinery: Renewable energy so...
Idioma English, Indonesian
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<i>Computational Methods for Fluid Dynamics</i>
Articolo
Articolo
<i>Computational Methods for Fluid Dynamics</i>
Joel H. Ferziger; Milovan Perić; Anthony Leonard · Physics Today · 1997
Preface. Basic Concepts of Fluid Flow.- Introduction to Numerical Methods.- Finite Difference Methods.- Finite Volume Methods.- Solution of Linear Equation Systems.- Methods for Unsteady Problems.- Solution of the Navier...
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
Articolo
Articolo
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
Christopher A. Lipinski; Franco Lombardo; Beryl W. Dominy; Paul J. Feeney · Advanced Drug Delivery Reviews · 1997
Materie / parole chiave: Solubility; Drug discovery; Chemistry; Thermodynamics; Permeability (electromagnetism); Hildebrand solubility parameter; Permeation; Work (physics); Computational chemistry; Organic chemistry; Physics; Membrane
Idioma Inglés
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Testo / risorsa
Testo / risorsa
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
Christopher A. Lipinski; Franco Lombardo; Beryl W. Dominy; Paul J. Feeney · Advanced Drug Delivery Reviews · 2001
Materie / parole chiave: Solubility; Drug discovery; Thermodynamics; Chemistry; Permeability (electromagnetism); Computational chemistry; Physics; Organic chemistry; Membrane; Biochemistry
Idioma Inglés
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
Articolo
Articolo
Fast Parallel Algorithms for Short-Range Molecular Dynamics
Steven J. Plimpton · Journal of Computational Physics · 1995
Materie / parole chiave: Parallel computing; Computer science; Benchmark (surveying); Parallel algorithm; Intel iPSC; Algorithm; Range (aeronautics); Molecular dynamics; Supercomputer; Node (physics); Computational science; Physics
Idioma Inglés
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A new mixing of Hartree–Fock and local density-functional theories
Articolo
Articolo
A new mixing of Hartree–Fock and local density-functional theories
Axel D. Becke · The Journal of Chemical Physics · 1993
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...
Idioma Inglés
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CHARMM: The biomolecular simulation program
Testo / risorsa
Testo / risorsa
CHARMM: The biomolecular simulation program
Bernard R. Brooks; Charles L. Brooks; Alexander D. MacKerell; Lennart Nilsson; Robert J. Petrella; Benoı̂t Roux; Youngdo Won; Georgios Archontis · Journal of Computational Chemistry · 2009
CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...
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Comparison of simple potential functions for simulating liquid water
Articolo
Articolo
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen; Jayaraman Chandrasekhar; Jeffry D. Madura; Roger Impey; Michael L. Klein · The Journal of Chemical Physics · 1983
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...
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Computer Simulation of Liquids
Libro
Libro
Computer Simulation of Liquids
Michael P. Allen; Dominic J. Tildesley · OpenAlex · 2017
Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...
Idioma Inglés
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Density Functionals with Broad Applicability in Chemistry
Articolo
Articolo
Density Functionals with Broad Applicability in Chemistry
Yan Zhao; Donald G. Truhlar · Accounts of Chemical Research · 2008
Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for tr...
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Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
Articolo
Articolo
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
Maurizio Cossi; Nadia Rega; Giovanni Scalmani; Vincenzo Barone · Journal of Computational Chemistry · 2003
The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequen...
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HEALPix: A Framework for High‐Resolution Discretization and Fast Analysis of Data Distributed on the Sphere
Articolo
Articolo
HEALPix: A Framework for High‐Resolution Discretization and Fast Analysis of Data Distributed on the Sphere
K. M. Górski; E. Hivon; A. J. Banday; B. D. Wandelt; F. K. Hansen; M. Reinecke; Matthias Bartelmann · The Astrophysical Journal · 2005
HEALPix -- the Hierarchical Equal Area iso-Latitude Pixelization -- is a versatile data structure with an associated library of computational algorithms and visualization software that supports fast scientific applicatio...
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LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Articolo
Articolo
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Aidan P. Thompson; Hasan Metin Aktulga; Richard Berger; Dan Bolintineanu; William M. Brown; Paul Crozier; Pieter J. in ’t Veld; Axel Kohlmeyer · Computer Physics Communications · 2021
Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...
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Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Articolo
Articolo
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone; Maurizio Cossi · The Journal of Physical Chemistry A · 1998
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...
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STRING v11: protein–protein association networks with increased coverage, supporting functional discovery in genome-wide experimental datasets
Articolo
Articolo
STRING v11: protein–protein association networks with increased coverage, supporting functional discovery in genome-wide experimental datasets
Damian Szklarczyk; Annika L. Gable; David Lyon; Alexander Junge; Stefan Wyder; Jaime Huerta‐Cepas; Milan Simonovic; Nadezhda T. Doncheva · Nucleic Acids Research · 2018
Proteins and their functional interactions form the backbone of the cellular machinery. Their connectivity network needs to be considered for the full understanding of biological phenomena, but the available information ...
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The STRING database in 2017: quality-controlled protein–protein association networks, made broadly accessible
Articolo
Articolo
The STRING database in 2017: quality-controlled protein–protein association networks, made broadly accessible
Damian Szklarczyk; John H. Morris; Helen Cook; Michael Kuhn; Stefan Wyder; Milan Simonovic; Alberto Santos; Nadezhda T. Doncheva · Nucleic Acids Research · 2016
A system-wide understanding of cellular function requires knowledge of all functional interactions between the expressed proteins. The STRING database aims to collect and integrate this information, by consolidating know...
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The STRING database in 2021: customizable protein–protein networks, and functional characterization of user-uploaded gene/measurement sets
Articolo
Articolo
The STRING database in 2021: customizable protein–protein networks, and functional characterization of user-uploaded gene/measurement sets
Damian Szklarczyk; Annika L Gable; Katerina Nastou; David Lyon; Rebecca Kirsch; Sampo Pyysalo; Nadezhda T. Doncheva; Marc Legeay · Nucleic Acids Research · 2020
Cellular life depends on a complex web of functional associations between biomolecules. Among these associations, protein-protein interactions are particularly important due to their versatility, specificity and adaptabi...
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The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest
Articolo
Articolo
The STRING database in 2023: protein–protein association networks and functional enrichment analyses for any sequenced genome of interest
Damian Szklarczyk; Rebecca Kirsch; Mikaela Koutrouli; Katerina Nastou; Farrokh Mehryary; Radja Hachilif; Annika L. Gable; Tao Fang · Nucleic Acids Research · 2022
Much of the complexity within cells arises from functional and regulatory interactions among proteins. The core of these interactions is increasingly known, but novel interactions continue to be discovered, and the infor...
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