UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Chemical science (Cambridge), 2018, Vol.9 (4), p.956-972

2018

Volltextzugriff (PDF)

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Chemical science (Cambridge), 2019-08, Vol.1 (3), p.72-7211

2019

Volltextzugriff (PDF)

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

Journal of computational chemistry, 2016-04, Vol.37 (11), p.1019-1029

2016

Volltextzugriff (PDF)

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

Chemical science (Cambridge), 2023-05, Vol.14 (2), p.5438-5452

2023

Volltextzugriff (PDF)

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Chemical science (Cambridge), 2021-04, Vol.12 (13), p.4889-497

2021

Volltextzugriff (PDF)

QM / AMOEBA description of properties and dynamics of embedded molecules

Wiley interdisciplinary reviews. Computational molecular science, 2023-11, Vol.13 (6), p.e1674

2023

Volltextzugriff (PDF)

Enforcing Local DNA Kinks by Sequence‐Selective Trisintercalating Oligopeptides of a Tricationic Porphyrin: A Polarizable Molecular Dynamics Study

Chemphyschem, 2024-02, Vol.25 (3), p.e202300776-n/a

2024

Volltextzugriff (PDF)

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4025-4033

2017

Volltextzugriff (PDF)

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

Accounts of chemical research, 2021-07, Vol.54 (13), p.2812-2822

2021

Volltextzugriff (PDF)

Tinker 8: Software Tools for Molecular Design

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5273-5289

2018

Volltextzugriff (PDF)

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3654-3661

2016

Volltextzugriff (PDF)

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor‐like screening model

International journal of quantum chemistry, 2019-01, Vol.119 (1), p.n/a

2019

Volltextzugriff (PDF)

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2323-2341

2021

Volltextzugriff (PDF)

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

The Journal of chemical physics, 2024-07, Vol.161 (4)

2024

Volltextzugriff (PDF)

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Journal of chemical theory and computation, 2023-05, Vol.19 (10), p.2887-2905

2023

Volltextzugriff (PDF)

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

Journal of computational chemistry, 2016-02, Vol.37 (5), p.494-506

2016

Volltextzugriff (PDF)

Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics

The journal of physical chemistry letters, 2019-05, Vol.10 (10), p.2593-2599

2019

Volltextzugriff (PDF)

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

The journal of physical chemistry letters, 2023-02, Vol.14 (6), p.1609-1617

2023

Volltextzugriff (PDF)

O ( N ) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1633-1645

2022

Volltextzugriff (PDF)

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory

The journal of physical chemistry letters, 2022-05, Vol.13 (19), p.4381-4388

2022

Volltextzugriff (PDF)

Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q‑AMOEBA Force Field

The journal of physical chemistry. B, 2022-11, Vol.126 (43), p.8813-8826

2022

Volltextzugriff (PDF)

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2034-2053

2021

Volltextzugriff (PDF)

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4481-4498

2024

Volltextzugriff (PDF)

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

The Journal of chemical physics, 2023-10, Vol.159 (15)

2023

Volltextzugriff (PDF)

1 – 25 von 72

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(70)
Mit Volltextzugriff
(70)

Publikationsform

Sprache

Englisch
(71)
Französisch
(1)

Erscheinungsjahr

n.n

Thema

Chemistry
(56)
Physical Sciences
(54)
Science & Technology
(54)
Chemical Sciences
(53)
Or Physical Chemistry
(49)
Theoretical And
(49)
Physics
(42)
Chemistry, Physical
(40)
Physics, Atomic, Molecular & Chemical
(37)
Molecular Dynamics
(26)
Amoeba
(20)
Chemistry, Multidisciplinary
(13)
Computer Science
(12)
Simulation
(12)
Computer Simulation
(11)
Molecular Dynamics Simulation
(10)
Free Energy
(8)
Multipoles
(8)
Technology
(8)
Dipoles
(7)

15 weitere anzeigen...

Weniger anzeigen...

Kollektion

MEDLINE
(14)
EZB Electronic Journals Library
(13)
American Institute of Physics (AIP) Journals
(8)
Access via Wiley Online Library
(7)
Wiley Online Library
(6)
IEEE
(1)
Ingenta
(1)
Access via ScienceDirect (Elsevier)
(1)
Publisher website
(1)

4 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

QM / AMOEBA description of properties and dynamics of embedded molecules

Enforcing Local DNA Kinks by Sequence‐Selective Trisintercalating Oligopeptides of a Tricationic Porphyrin: A Polarizable Molecular Dynamics Study

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

Tinker 8: Software Tools for Molecular Design

Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor‐like screening model

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

O ( N ) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory

Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q‑AMOEBA Force Field

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

Suchergebnisse filtern