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...

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1726-1741

2021

Volltextzugriff (PDF)

Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model

Journal of computational chemistry, 2015-07, Vol.36 (19), p.1473-1479

2015

Volltextzugriff (PDF)

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

Journal of computational chemistry, 2013-09, Vol.34 (25), p.2135-2145

2013

Volltextzugriff (PDF)

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Chemical reviews, 2019-07, Vol.119 (13), p.7940-7995

2019

Volltextzugriff (PDF)

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Nature methods, 2017-01, Vol.14 (1), p.71-73

2017

Volltextzugriff (PDF)

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model

Journal of computational chemistry, 2010-09, Vol.31 (12), p.2330-2341

2010

Volltextzugriff (PDF)

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

Journal of computational chemistry, 2012-12, Vol.33 (31), p.2451-2468

2012

Volltextzugriff (PDF)

All-atom polarizable force field for DNA based on the classical drude oscillator model

Journal of computational chemistry, 2014-06, Vol.35 (16), p.1219-1239

2014

Volltextzugriff (PDF)

Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNA

Proceedings of the National Academy of Sciences - PNAS, 2012-05, Vol.109 (21), p.8091-8096

2012

Volltextzugriff (PDF)

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

The journal of physical chemistry. B, 2024-05, Vol.128 (18), p.4385-4395

2024

Volltextzugriff (PDF)

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules

Journal of chemical information and modeling, 2023-09, Vol.63 (18), p.5903-5915

2023

Volltextzugriff (PDF)

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA

Journal of computational chemistry, 2011-07, Vol.32 (9), p.1929-1943

2011

Volltextzugriff (PDF)

Computational ligand-based rational design: Role of conformational sampling and force fields in model development

MedChemComm, 2011-05, Vol.2 (5), p.356-370

2011

Volltextzugriff (PDF)

Computational fragment-based binding site identification by ligand competitive saturation

PLoS computational biology, 2009-07, Vol.5 (7), p.e1000435

2009

Volltextzugriff (PDF)

Empirical force fields for biological macromolecules: Overview and issues

Journal of computational chemistry, 2004-10, Vol.25 (13), p.1584-1604

Mackerell Jr, Alexander D.

2004

Volltextzugriff (PDF)

Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3221-3239

2020

Volltextzugriff (PDF)

Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall Assembly

Drug design, development and therapy, 2020-02, Vol.14, p.567-574

2020

Volltextzugriff (PDF)

Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation

The journal of physical chemistry. B, 2024-05, Vol.128 (21), p.5157-5174

2024

Volltextzugriff (PDF)

Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1711-1725

2022

Volltextzugriff (PDF)

Additive CHARMM force field for naturally occurring modified ribonucleotides

Journal of computational chemistry, 2016-04, Vol.37 (10), p.896-912

2016

Volltextzugriff (PDF)

Robustness in the fitting of molecular mechanics parameters

Journal of computational chemistry, 2015-05, Vol.36 (14), p.1083-1101

2015

Volltextzugriff (PDF)

Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots

Journal of chemical information and modeling, 2024-10, Vol.64 (19), p.7743-7757

2024

Volltextzugriff (PDF)

CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Journal of computational chemistry, 2022-02, Vol.43 (5), p.359-375

2022

Volltextzugriff (PDF)

Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins

Journal of computational chemistry, 2011-11, Vol.32 (14), p.3135-3141

2011

Volltextzugriff (PDF)

Inclusion of Many-Body Effects in the Additive CHARMM Protein CMAP Potential Results in Enhanced Cooperativity of α-Helix and β-Hairpin Formation

Biophysical journal, 2012-09, Vol.103 (5), p.1045-1051

2012

Volltextzugriff (PDF)

1 – 25 von 387

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(368)
Mit Volltextzugriff
(360)

Publikationsform

Artikel
(385)
Buchkapitel
(2)

Sprache

Englisch
(387)

Erscheinungsjahr

n.n

Thema

Science & Technology
(339)
Chemistry
(212)
Physical Sciences
(207)
Life Sciences & Biomedicine
(159)
Models, Molecular
(109)
Chemistry, Physical
(103)
Molecular Dynamics Simulation
(94)
Computer Simulation
(89)
Chemistry, Multidisciplinary
(83)
Humans
(76)
Molecular Dynamics
(69)
Biochemistry & Molecular Biology
(67)
Pharmacology & Pharmacy
(67)
Thermodynamics
(67)
Proteins
(63)
Physics
(58)
Chemistry, Medicinal
(57)
Physics, Atomic, Molecular & Chemical
(55)
Ligands
(49)
Animals
(46)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(4)

Menü

Weitere Dienste

Einstellungen

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

All-atom polarizable force field for DNA based on the classical drude oscillator model

Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNA

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA

Computational ligand-based rational design: Role of conformational sampling and force fields in model development

Computational fragment-based binding site identification by ligand competitive saturation

Empirical force fields for biological macromolecules: Overview and issues

Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field

Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall Assembly

Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation

Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field

Additive CHARMM force field for naturally occurring modified ribonucleotides

Robustness in the fitting of molecular mechanics parameters

Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots

CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field

Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins

Inclusion of Many-Body Effects in the Additive CHARMM Protein CMAP Potential Results in Enhanced Cooperativity of α-Helix and β-Hairpin Formation

Suchergebnisse filtern