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Biological and Medicinal Chemistry

Working Paper

Performance evaluation of flexible macrocycle docking in AutoDock

Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Stefano Forli

Version 1 posted 10 October 2022

263

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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 15 November 2022

565

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Biological and Medicinal Chemistry

Working Paper

Stretching Peptides

Zoë C. Adams, Anthony P. Silvestri, Sorina Chiorean, Brian P. Balo, Yifan Shi, Matthew Holcomb, Shawn I. Walsh, Colleen A. Maillie, Gregory K. Pierens, Stefano Forli, K. Johan Rosengren, Philip E. Dawson

Version 1 posted 12 October 2022

795

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Theoretical and Computational Chemistry

Working Paper

CosolvKit: a versatile tool for cosolvent MD preparation and analysis

Niccolo Bruciaferri, Jerome Eberhardt, Manuel A. Llanos, Johannes R. Loeffler, Matthew Holcomb, Monica L. Fernandez-Quintero, Diogo Santos-Martins, Andrew B. Ward, Stefano Forli

Version 1 posted 06 May 2024

457

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Theoretical and Computational Chemistry

Working Paper

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

Hieu Huynh, Khanh Le, Linh Vu, Trang Nguyen, Matthew Holcomb, Stefano Forli, Hung Phan

Version 2 posted 01 February 2024

453

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Biological and Medicinal Chemistry

Working Paper

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas Tillack, Althea Hansel-Harris, Stefano Forli

Version 1 posted 19 May 2023

468

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Biological and Medicinal Chemistry

Working Paper

Direct Observation of Peptide Hydrogel Self-Assembly

Zoë Adams, Erika Olson, Zhengwen Lian, Audrey Kim, Matthew Holcomb, Jörg Zimmermann, Ramkrishna Adhikary, Philip Dawson

Version 2 posted 06 July 2022

474

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Theoretical and Computational Chemistry

Working Paper

Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 04 November 2024

335

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Biological and Medicinal Chemistry

Working Paper

CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne

Lisa Boatner, Jerome Eberhardt, Flowreen Shikwana, Matthew Holcomb, Peiyuan Lee, Kendall Houk, Stefano Forli, Keriann Backus

Version 1 posted 17 January 2025

359

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Refine Search

9 results in Matthew Holcomb in Authors: Matthew Holcomb

Performance evaluation of flexible macrocycle docking in AutoDock

Ringtail: a Python tool for efficient management and storage of virtual screening results

Stretching Peptides

CosolvKit: a versatile tool for cosolvent MD preparation and analysis

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Direct Observation of Peptide Hydrogel Self-Assembly

Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance

CIAA: Integrated Proteomics and Structural Modeling for Understanding Cysteine Reactivity with Iodoacetamide Alkyne

9 results in Authors: Matthew Holcomb