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...

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3506-3513

2016

Volltextzugriff (PDF)

Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys

The journal of physical chemistry letters, 2018-08, Vol.9 (16), p.4738-4745

2018

Volltextzugriff (PDF)

Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice

The journal of physical chemistry. B, 2022-12, Vol.126 (50), p.10637-10645

2022

Volltextzugriff (PDF)

Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Nature protocols, 2022-04, Vol.17 (4), p.1114-1141

2022

Volltextzugriff (PDF)

Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion

Nature communications, 2022-03, Vol.13 (1), p.1449-1449, Article 1449

2022

Volltextzugriff (PDF)

The lubricating role of water in the shuttling of rotaxanes

Chemical science (Cambridge), 2017-07, Vol.8 (7), p.5087-5094

2017

Volltextzugriff (PDF)

Sonoporation at Small and Large Length Scales: Effect of Cavitation Bubble Collapse on Membranes

The journal of physical chemistry letters, 2015-02, Vol.6 (3), p.413-418

2015

Volltextzugriff (PDF)

PAS: Prediction-Based Actuation System for City-Scale Ridesharing Vehicular Mobile Crowdsensing

IEEE internet of things journal, 2020-05, Vol.7 (5), p.3719-3734

2020

Volltextzugriff (PDF)

Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations

Frontiers in molecular biosciences, 2022-05, Vol.9, p.922839-922839

2022

Volltextzugriff (PDF)

Evaluating the Impact of User Behavior on D2D Communications in Millimeter-Wave Small Cells

IEEE transactions on vehicular technology, 2017-07, Vol.66 (7), p.6362-6377

2017

Volltextzugriff (PDF)

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2116-2123

2021

Volltextzugriff (PDF)

Computer-aided design of molecular machines: techniques, paradigms and difficulties

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1286-1299

2022

Volltextzugriff (PDF)

Standard Binding Free-Energy Calculations: How Far Are We from Automation?

The journal of physical chemistry. B, 2023-12, Vol.127 (49), p.10459-10468

2023

Volltextzugriff (PDF)

Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy

Journal of medicinal chemistry, 2022-10, Vol.65 (19), p.12970-12978

2022

Volltextzugriff (PDF)

PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy

Bioinformatics (Oxford, England), 2024-08, Vol.40 (8)

2024

Volltextzugriff (PDF)

Understanding the Reversible Binding of a Multichain Protein–Protein Complex through Free-Energy Calculations

The journal of physical chemistry. B, 2024-04, Vol.128 (15), p.3598-3604

2024

Volltextzugriff (PDF)

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5366-5374

2020

Volltextzugriff (PDF)

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3886-3894

2021

Volltextzugriff (PDF)

Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations

Journal of chemical information and modeling, 2023-12, Vol.63 (24), p.7837-7846

2023

Volltextzugriff (PDF)

Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.665-676

2024

Volltextzugriff (PDF)

Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning

The journal of physical chemistry letters, 2024-02, Vol.15 (6), p.1774-1783

2024

Volltextzugriff (PDF)

Achieving Accurate Standard Protein–Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling

Journal of chemical information and modeling, 2023-04, Vol.63 (8), p.2512-2519

2023

Volltextzugriff (PDF)

Accurate Description of Cation−π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6397-6407

2020

Volltextzugriff (PDF)

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

Journal of chemical theory and computation, 2021-07, Vol.17 (7), p.3908-3915

2021

Volltextzugriff (PDF)

Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions

The journal of physical chemistry letters, 2021-01, Vol.12 (1), p.613-619

2021

Volltextzugriff (PDF)

1 – 25 von 156

Suche als RSS-Feed

Aktive Filter

KollektionSpringerLink

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(147)
Mit Volltextzugriff
(150)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(128)
Physical Sciences
(66)
Life Sciences & Biomedicine
(55)
Technology
(47)
Chemistry
(43)
Physics
(27)
Chemistry, Physical
(22)
Materials Science
(22)
Chemistry, Multidisciplinary
(20)
Chemical Sciences
(16)
Computer Science
(15)
Free Energy
(15)
Humans
(15)
Materials Science, Multidisciplinary
(15)
Physics, Atomic, Molecular & Chemical
(15)
Computer Science, Information Systems
(14)
Science & Technology - Other Topics
(14)
Algorithms
(13)
Engineering
(13)
Pharmacology & Pharmacy
(13)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(6)

Menü

Weitere Dienste

Einstellungen

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations

Zooming across the Free-Energy Landscape: Shaving Barriers, and Flooding Valleys

Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice

Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion

The lubricating role of water in the shuttling of rotaxanes

Sonoporation at Small and Large Length Scales: Effect of Cavitation Bubble Collapse on Membranes

PAS: Prediction-Based Actuation System for City-Scale Ridesharing Vehicular Mobile Crowdsensing

Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations

Evaluating the Impact of User Behavior on D2D Communications in Millimeter-Wave Small Cells

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations

Computer-aided design of molecular machines: techniques, paradigms and difficulties

Standard Binding Free-Energy Calculations: How Far Are We from Automation?

Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy

PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy

Understanding the Reversible Binding of a Multichain Protein–Protein Complex through Free-Energy Calculations

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations

Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence

Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning

Achieving Accurate Standard Protein–Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling

Accurate Description of Cation−π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions

Aktive Filter

Suchergebnisse filtern