Publications

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14 Publications matching the given criteria: (Clear all filters)

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MatchTope: A tool to predict the cross reactivity of peptides complexed with Major Histocompatibility Complex I

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Marcus Fabiano de Almeida Mendes, Marcelo de Souza Bragatte, Priscila Vianna, Martiela Vaz de Freitas, Ina Pöhner, Stefan Richter, Rebecca C. Wade, Francisco Mauro Salzano, Gustavo Fioravanti Vieira

Date Published: 28th Oct 2022

Publication Type: Journal

DOI: 10.3389/fimmu.2022.930590

Citation: Front. Immunol. 13,930590

Created: 31st Oct 2022 at 08:24, Last updated: 5th Mar 2024 at 21:25

The binding of heparin to spike glycoprotein inhibits SARS-CoV-2 infection by three mechanisms

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Giulia Paiardi, Stefan Richter, Pasqua Oreste, Chiara Urbinati, Marco Rusnati, Rebecca C. Wade

Date Published: 1st Feb 2022

Publication Type: Journal

DOI: 10.1016/j.jbc.2021.101507

Citation: Journal of Biological Chemistry 298(2):101507

Created: 19th Jan 2022 at 09:55, 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

Druggability Assessment in TRAPP Using Machine Learning Approaches

Molecular and Cellular Modeling

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Abstract

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Authors: Jui-Hung Yuan, Sungho Bosco Han, Stefan Richter, Rebecca C. Wade, Daria B. Kokh

Date Published: 23rd Mar 2020

Publication Type: Journal

DOI: 10.1021/acs.jcim.9b01185

Citation: J. Chem. Inf. Model. 60(3):1685-1699

Created: 2nd Mar 2020 at 16:26, Last updated: 5th Mar 2024 at 21:24

KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Neil J. Bruce, Gaurav K. Ganotra, Stefan Richter, Rebecca C. Wade

Date Published: 5th Aug 2019

Publication Type: Journal

DOI: 10.1021/acs.jcim.9b00485

Citation: J. Chem. Inf. Model. 59(9):3630-3634

Created: 6th Dec 2019 at 10:25, Last updated: 5th Mar 2024 at 21:24

A Multi-resolution Approach to the Simulation of Protein Complexes in a Membrane Bilayer

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Goutam Mukherjee, Prajwal Nandekar, Ghulam Mustafa, Stefan Richter, Rebecca C. Wade

Date Published: 2019

Publication Type: InCollection

DOI: 10.1007/978-3-030-13325-2_32

Citation: High Performance Computing in Science and Engineering ' 18,pp.505-514,Springer International Publishing

Created: 23rd Jan 2020 at 09:41, Last updated: 5th Mar 2024 at 21:24

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

Molecular and Cellular Modeling

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Abstract

Not specified

Authors: Michael Martinez, Neil J. Bruce, Julia Romanowska, Daria B. Kokh, Musa Ozboyaci, Xiaofeng Yu, Mehmet Ali Öztürk, Stefan Richter, Rebecca C. Wade

Date Published: 5th Aug 2015

Publication Type: Journal

DOI: 10.1002/jcc.23971

Citation: J. Comput. Chem. 36(21):1631-1645

Created: 6th Dec 2019 at 13:49, Last updated: 5th Mar 2024 at 21:24

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