- Rapid prediction of key residues for foldability by machine learning model enables the design of highly functional libraries with hyperstable constrained peptide scaffolds
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Research Article | published 18 Nov 2024 PLOS Computational Biology
- Linear discriminant analysis reveals hidden patterns in NMR chemical shifts of intrinsically disordered proteins
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Research Article | published 06 Oct 2022 PLOS Computational Biology
- SPEACH_AF: Sampling protein ensembles and conformational heterogeneity with Alphafold2
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Research Article | published 22 Aug 2022 PLOS Computational Biology
- Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
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Research Article | published 27 Jun 2022 PLOS Computational Biology
- From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors
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Research Article | published 23 May 2016 PLOS Computational Biology
- Ligand Discovery for the Alanine-Serine-Cysteine Transporter (ASCT2, SLC1A5) from Homology Modeling and Virtual Screening
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Research Article | published 07 Oct 2015 PLOS Computational Biology
- Tipping the Scale from Disorder to Alpha-helix: Folding of Amphiphilic Peptides in the Presence of Macroscopic and Molecular Interfaces
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Research Article | published 21 Aug 2015 PLOS Computational Biology
- Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors
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Research Article | published 17 Apr 2014 PLOS Computational Biology
- Characterizing Changes in the Rate of Protein-Protein Dissociation upon Interface Mutation Using Hotspot Energy and Organization
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Research Article | published 05 Sep 2013 PLOS Computational Biology
- Accurate Prediction of the Dynamical Changes within the Second PDZ Domain of PTP1e
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Research Article | published 29 Nov 2012 PLOS Computational Biology
- Structural Consensus among Antibodies Defines the Antigen Binding Site
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Research Article | published 23 Feb 2012 PLOS Computational Biology
- Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity
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Research Article | published 14 Jul 2011 PLOS Computational Biology
- Rational Mutational Analysis of a Multidrug MFS Transporter CaMdr1p of Candida albicans by Employing a Membrane Environment Based Computational Approach
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Research Article | published 24 Dec 2009 PLOS Computational Biology
- Exploring the Free Energy Landscape: From Dynamics to Networks and Back
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Research Article | published 26 Jun 2009 PLOS Computational Biology
- Protein–Protein Interaction Hotspots Carved into Sequences
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Research Article | published 13 Jul 2007 PLOS Computational Biology
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