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442 Publications visible to you, out of a total of 442

The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Ghulam Mustafa, Prajwal P. Nandekar, Goutam Mukherjee, Neil J. Bruce, Rebecca C. Wade

Date Published: 1st Dec 2020

Publication Type: Journal

DOI: 10.1038/s41598-020-64129-7

Citation: Sci Rep 10(1),7284

Created: 29th Apr 2020 at 17:27, Last updated: 5th Mar 2024 at 21:24

Computation of FRAP recovery times for linker histone – chromatin binding on the basis of Brownian dynamics simulations

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Mehmet Ali Öztürk, Rebecca C. Wade

Date Published: 1st Oct 2020

Publication Type: Journal

DOI: 10.1016/j.bbagen.2020.129653

Citation: Biochimica et Biophysica Acta (BBA) - General Subjects 1864(10):129653

Created: 17th Jun 2020 at 08:55, Last updated: 5th Mar 2024 at 21:24

Recent progress in molecular simulation methods for drug binding kinetics

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Ariane Nunes-Alves, Daria B Kokh, Rebecca C Wade

Date Published: 1st Oct 2020

Publication Type: Journal

DOI: 10.1016/j.sbi.2020.06.022

Citation: Current Opinion in Structural Biology 64:126-133

Created: 7th Aug 2020 at 14:51, Last updated: 5th Mar 2024 at 21:24

A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Daria B. Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C. Wade

Date Published: 28th Sep 2020

Publication Type: Journal

DOI: 10.1063/5.0019088

Citation: J. Chem. Phys. 153(12):125102

Created: 27th Sep 2020 at 07:47, Last updated: 5th Mar 2024 at 21:24

Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Angelica Mazzolari, Ariane Nunes-Alves, Habibah A. Wahab, Rommie E. Amaro, Zoe Cournia, Kenneth M. Merz

Date Published: 27th Jul 2020

Publication Type: Journal

DOI: 10.1021/acs.jcim.0c00636

Citation: J. Chem. Inf. Model. 60(7):3328-3330

Created: 21st Jul 2020 at 07:49, Last updated: 5th Mar 2024 at 21:24

Myotubularin-related protein 7 activates peroxisome proliferator-activated receptor-gamma

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Philip Weidner, Michaela Söhn, Torsten Schroeder, Laura Helm, Veronika Hauber, Tobias Gutting, Johannes Betge, Christoph Röcken, Florian N. Rohrbacher, Vijaya R. Pattabiraman, Jeffrey W. Bode, Rony Seger, Daniel Saar, Ariane Nunes-Alves, Rebecca C. Wade, Matthias P. A. Ebert, Elke Burgermeister

Date Published: 1st Jun 2020

Publication Type: Journal

DOI: 10.1038/s41389-020-0238-8

Citation: Oncogenesis 9(6),59

Created: 1st Oct 2020 at 06:00, Last updated: 5th Mar 2024 at 21:24

Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis

Molecular and Cellular Modeling

Abstract

Not specified

Author: S. Kashif Sadiq

Date Published: 1st Jun 2020

Publication Type: Journal

DOI: 10.3390/catal10060684

Citation: Catalysts 10(6):684

Created: 16th Feb 2021 at 15:03, Last updated: 5th Mar 2024 at 21:24

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