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...

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2489-2500

2017

Volltextzugriff (PDF)

Replica state exchange metadynamics for improving the convergence of free energy estimates

Journal of computational chemistry, 2015-07, Vol.36 (19), p.1446-1455

2015

Volltextzugriff (PDF)

Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework

Physical review letters, 2012-02, Vol.108 (9), p.095502-095502, Article 095502

2012

Volltextzugriff (PDF)

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Scientific data, 2023-01, Vol.10 (1), p.11-11, Article 11

2023

Volltextzugriff (PDF)

Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

CrystEngComm, 2012-01, Vol.14 (2), p.374-378

2012

Volltextzugriff (PDF)

Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates

Journal of computational chemistry, 2016-03, Vol.37 (6), p.n/a

2016

Volltextzugriff (PDF)

3P055 Improved Multi-Replica Metadynamics for Free Energy Calculations(01C. Protein: Property,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri, 2014/08/20, Vol.54(supplement1-2), pp.S258

2014

Volltextzugriff (PDF)

Enhanced Conformational Sampling of N‑Glycans in Solution with Replica State Exchange Metadynamics

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.1934-1942

2017

Volltextzugriff (PDF)

1P046 Metadynamics : Implementation in GENESIS Software Package and Demonstration of the Efficient Computational Simulations of Biomolecules(01B. Protein:Structure & Function,Poster)

Seibutsu Butsuri, 2013/09/13, Vol.53(supplement1-2), pp.S113

2013

Volltextzugriff (PDF)

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics

Journal of chemical information and modeling, 2023-09, Vol.63 (18), p.5701-5708

2023

Volltextzugriff (PDF)

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning

Journal of chemical information and modeling, 2019-08, Vol.59 (8), p.3485-3493

2019

Volltextzugriff (PDF)

Exploring N-Glycan Conformers: Assessment of Enhanced Sampling Algorithms

Biophysical journal, 2016-02, Vol.110 (3), p.643a-643a

2016

Volltextzugriff (PDF)

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study

Dalton transactions : an international journal of inorganic chemistry, 2012-09, Vol.41 (35), p.10752-10762

2012

Volltextzugriff (PDF)

Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials

Journal of chemical information and modeling, 2024-03, Vol.64 (5), p.1481-1485

2024

Volltextzugriff (PDF)

Coarse graining of force fields for metal-organic frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/C5DT03865K

2016-03

Volltextzugriff (PDF)

Coarse graining of force fields for metal-organic frameworks

Dalton transactions : an international journal of inorganic chemistry, 2016-01, Vol.45 (10), p.4370-4379

2016

Volltextzugriff (PDF)

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

The journal of physical chemistry. B, 2024-01, Vol.128 (1), p.109-116

2024

Volltextzugriff (PDF)

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

Journal of chemical theory and computation, 2024-05, Vol.20 (10), p.4076-4087

2024

Volltextzugriff (PDF)

Mechanical Properties of Dense Zeolitic Imidazolate Frameworks (ZIFs): A High-Pressure X-ray Diffraction, Nanoindentation and Computational Study of the Zinc Framework Zn(Im)2, and its LithiumBoron Analogue, LiB(Im)4

Chemistry : a European journal, 2010-09, Vol.16 (35), p.10684-10690

2010

Volltextzugriff (PDF)

Impact of functionalized linkers on the energy landscape of ZIFs

CrystEngComm, 2013-01, Vol.15 (45), p.9603-9612

2013

Volltextzugriff (PDF)

Prediction on the existence and chemical stability of cuprous fluoride

Chemical science (Cambridge), 2012-01, Vol.3 (8), p.2565

2012

Volltextzugriff (PDF)

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c2dt30774j

2012-08

Volltextzugriff (PDF)

1 – 25 von 32

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(31)
Mit Volltextzugriff
(31)

Publikationsform

Artikel
(31)
Buchkapitel
(1)

Sprache

Englisch
(31)
Japanisch
(7)

Erscheinungsjahr

n.n

Menü

Weitere Dienste

Einstellungen

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics

Replica state exchange metadynamics for improving the convergence of free energy estimates

Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

Replica State Exchange Metadynamics for Improving the Convergence of Free Energy Estimates

3P055 Improved Multi-Replica Metadynamics for Free Energy Calculations(01C. Protein: Property,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Enhanced Conformational Sampling of N‑Glycans in Solution with Replica State Exchange Metadynamics

P SI4 1.4: Open-source software for high-throughput quantum chemistry

1P046 Metadynamics : Implementation in GENESIS Software Package and Demonstration of the Efficient Computational Simulations of Biomolecules(01B. Protein:Structure & Function,Poster)

PSI4 1.4: Open-source software for high-throughput quantum chemistry

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning

Exploring N-Glycan Conformers: Assessment of Enhanced Sampling Algorithms

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study

Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials

Coarse graining of force fields for metal-organic frameworksElectronic supplementary information (ESI) available. See DOI: 10.1039/C5DT03865K

Coarse graining of force fields for metal-organic frameworks

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

Mechanical Properties of Dense Zeolitic Imidazolate Frameworks (ZIFs): A High-Pressure X-ray Diffraction, Nanoindentation and Computational Study of the Zinc Framework Zn(Im)2, and its LithiumBoron Analogue, LiB(Im)4

Impact of functionalized linkers on the energy landscape of ZIFs

PSI4 1.4: Open-source software for high-throughput quantumchemistry

Prediction on the existence and chemical stability of cuprous fluoride

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c2dt30774j

Suchergebnisse filtern