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Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

Qinghua Liao, Malin Lüking, Dennis M. Krüger, Sebastian Deindl, Johan Elf, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 26 December 2018

641

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Biological and Medicinal Chemistry

Working Paper

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

SANJOY PAUL, Ravindra Venkatramani

Version 1 posted 12 October 2020

437

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Physical Chemistry

Working Paper

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Léa El Khoury, David Mobley, Dongmei Ye, Susan Rempe

Version 1 posted 15 February 2021

211

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Biological and Medicinal Chemistry

Working Paper

The Ras Dimer Structure

Till Rudack, Christian Teuber, Marvin Scherlo, Jörn Güldenhaupt, Jonas Schartner, Mathias Lübben, Johann P. Klare, Klaus Gerwert, Carsten Kötting

Version 1 posted 17 February 2021

373

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Theoretical and Computational Chemistry

Working Paper

Ruptures in Mixed Monolayers Under Tension and Supercooling: Implications for Plant Nanobubbles

Stephen Ingram, Bernhard Reischl, Timo Vesala, Hanna Vehkamäki

Version 2 posted 01 September 2023

100

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Theoretical and Computational Chemistry

Working Paper

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Martina Pannuzzo, Alessia Felici, Paolo Decuzzi

Version 1 posted 19 July 2022

163

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Physical Chemistry

Working Paper

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

Anjali Gaur, SUNDARAM BALASUBRAMANIAN

Version 1 posted 08 June 2022

131

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Theoretical and Computational Chemistry

Working Paper

Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

Johanna-Barbara Linse, Jochen S. Hub

Version 1 posted 18 March 2021

695

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Theoretical and Computational Chemistry

Working Paper

Chelator-based parameterization of the 12-6-4LJ molecular mechanics potential for more realistic metal ion-protein interactions

Paulius Kantakevičius, Calvin Mathiah, Linus Johannissen, Sam Hay

Version 1 posted 07 September 2021

259

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Biological and Medicinal Chemistry

Working Paper

Infrared Spectroscopy Reveals Metal independent Carbonic Anhydrase Activity in Crotonyl CoA Carboxylase/Reductase

Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J. Erb, Esteban Vöhringer-Martinez, Sven Stripp

Version 2 posted 16 June 2023

330

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1

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99 results in Molecular Dynamics simulations in Keywords: Molecular Dynamics simulations

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

Estimating the Directional Flexibility of Proteins from Equilibrium Thermal Fluctuations

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

The Ras Dimer Structure

Ruptures in Mixed Monolayers Under Tension and Supercooling: Implications for Plant Nanobubbles

a coarse-grained molecular dynamics description of docetaxel-conjugate release from plga matrices

Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations

Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

Chelator-based parameterization of the 12-6-4LJ molecular mechanics potential for more realistic metal ion-protein interactions

Infrared Spectroscopy Reveals Metal independent Carbonic Anhydrase Activity in Crotonyl CoA Carboxylase/Reductase

99 results in Keywords: Molecular Dynamics simulations