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Philip C. Biggin
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2020 – today
- 2024
- [j15]Benjamin Ries
, Irfan Alibay
Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery. J. Chem. Inf. Model. 64(14): 5357-5364 (2024) - [j14]Sondos Musleh, Irfan Alibay, Philip C. Biggin, Richard A. Bryce:
Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations. J. Chem. Inf. Model. 64(20): 8063-8073 (2024) - 2023
- [j13]Süleyman Selim Çinaroglu
Computed Protein-Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems. J. Chem. Inf. Model. 63(19): 6095-6108 (2023) - 2022
- [j12]Rocco Meli
Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review. Frontiers Bioinform. 2 (2022) - [j11]Harold Grosjean
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction. J. Comput. Aided Mol. Des. 36(4): 291-311 (2022) - 2021
- [j10]Rocco Meli
Learning protein-ligand binding affinity with atomic environment vectors. J. Cheminformatics 13(1): 59 (2021) - [j9]Marc A. Dämgen
State-dependent protein-lipid interactions of a pentameric ligand-gated ion channel in a neuronal membrane. PLoS Comput. Biol. 17(2) (2021) - 2020
- [j8]Rocco Meli
spyrmsd: symmetry-corrected RMSD calculations in Python. J. Cheminformatics 12(1): 49 (2020)
2010 – 2019
- 2017
- [j7]Matteo Aldeghi
Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study. J. Chem. Inf. Model. 57(9): 2203-2221 (2017) - 2016
- [j6]Alexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions. J. Chem. Inf. Model. 56(1): 159-172 (2016) - [j5]Maria Musgaard
Steered Molecular Dynamics Simulations Predict Conformational Stability of Glutamate Receptors. J. Chem. Inf. Model. 56(9): 1787-1797 (2016) - 2012
- [j4]Márton Münz, Philip C. Biggin
JGromacs: A Java Package for Analyzing Protein Simulations. J. Chem. Inf. Model. 52(1): 255-259 (2012) - [j3]Márton Münz, Jotun Hein, Philip C. Biggin
The Role of Flexibility and Conformational Selection in the Binding Promiscuity of PDZ Domains. PLoS Comput. Biol. 8(11) (2012) - 2010
- [j2]Shabana Vohra, Benjamin A. Hall
Bookshelf: a simple curation system for the storage of biomolecular simulation data. Database J. Biol. Databases Curation 2010 (2010) - [j1]Márton Münz, Rune B. Lyngsø, Jotun Hein, Philip C. Biggin
Dynamics based alignment of proteins: an alternative approach to quantify dynamic similarity. BMC Bioinform. 11: 188 (2010)
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