Bioinformatics and Computational Biology

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Articles about Bioinformatics and Computational Biology

Molecular Docking Analysis of Haloperidol Binding to the D2 Dopamine Receptor Using Auto Dock Vine and PyMOL

2 days ago by Swaroop Kumar .. P.

Biological and Medicinal Chemistry, Analytical Chemistry

From GPCRs to Kinases: Automating the Path to Universal Pandemic Vaccine Development

3 days ago by Sumbul Asif and Debaprasad Mukherjee

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

P450 enzyme LyoI performs hydro-2,2’-bifuran oxidation in the polyether ionophore lysocellin

3 days ago by Michelle Rasmussen and others at

Aarhus University

Biological and Medicinal Chemistry, Biochemistry

Role of Active Site Residues and Weak Noncovalent Interactions In Substrate Positioning in N,N-Dimethylformamidase

3 days ago by Clorice Reinhardt and others at

MIT

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

SubTuner: a Physics-Guided Computational Tool for Modifying Enzymatic Substrate Preference and Its Application to Anion Methyltransferases

6 days ago by Qianzhen Shao and others at

Vanderbilt University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

6 days ago by Da Teng and others

Biological and Medicinal Chemistry, Biochemistry

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

12 March 2025 by Rae Ann Corrigan Grove and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

CBRdb: A Curated Biochemical Reaction Database for Precise Biochemical Reaction Analysis

8 March 2025 by Louie Slocombe and others at

Arizona State University

Biological and Medicinal Chemistry, Organic Chemistry

Enhancing PROTAC Ternary Complex Prediction with Ligand Information in AlphaFold 3

6 March 2025 by Francisco Erazo and others at

Chalmers University of Technology

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Generating Free-energy Landscapes and Mapping Conformational Transition Pathways from cryo-EM Images using a Deep Isometric Autoencoder

5 March 2025 by Kimihiro Yamazaki and others

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

24 February 2025 by Rae Ann Corrigan Grove and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Reactive Quantum-Mechanical Molecular Dynamics Simulations to Reveal Mechanisms of Enzyme Catalysis

19 February 2025 by Rae Ann Corrigan Grove and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Grafted Coiled-coil Peptides as Multivalent Scaffolds for Protein Recognition

19 February 2025 by Amanda Acevedo-Jake and others

Biological and Medicinal Chemistry, Organic Chemistry

AlphaFold2-RAVE: Protein Ensemble Generation with Physics-Based Sampling

6 February 2025 by Da Teng and others at

University of Maryland

Biological and Medicinal Chemistry, Biochemistry

A3A-ligand evolution against anti-hypermutational human metastasis

3 February 2025 by Julio Coll at

CSIC

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family

28 January 2025 by Uday Abu Shehab and Gerhard Ecker at

Universität Vienna

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

To what extent can we extrapolate Proteochemometric models: A case study for the SLC6 transporter family

28 January 2025 by Uday Abu Shehab and Gerhard Ecker at

University of Vienna

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

All that glitters is not gold: Importance of rigorous evaluation of proteochemometric models

22 January 2025 by Polina Avdiunina and others at

Carnegie Mellon University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

21 January 2025 by Zhendong Li and others

Theoretical and Computational Chemistry, Physical Chemistry

Streamlined Identification of Metallopeptides for Intracellular Catalysis Using Positionally-Addressable Combinatorial Libraries

21 January 2025 by Carmen González-González and others

Biological and Medicinal Chemistry, Catalysis

Impact of Stereochemical Replacement on the Activity and Selectivity of Membrane-Active Cationic Cyclic Peptides with Broad-Spectrum Antibacterial and Antifungal Activity

21 January 2025 by Sandeep Lohan and others

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

Metaproteomics beyond databases: addressing the challenges and potentials of de novo sequencing

10 January 2025 by Tim Van Den Bossche and others at

Ghent University

Biological and Medicinal Chemistry, Analytical Chemistry

HSADab2025: AI-powered Modelling of Human Serum Albumin

10 January 2025 by Lei Zheng and others

Theoretical and Computational Chemistry, Physical Chemistry

Where to House Big Data on Small Fragments?

6 January 2025 by Daniel Erlanson and others at

Rutgers University

Biological and Medicinal Chemistry, Biochemistry

Metaproteomics in the One Health Framework for Unraveling Microbial Effectors in Microbiomes

3 January 2025 by Robert Heyer and others at

Bielefeld University

Biological and Medicinal Chemistry, Analytical Chemistry

Computational Design of a Hepatitis B Virus Vaccine Using Multiple Sequence Alignment and Modeller v10.5 for 3D Protein Structure Prediction

2 January 2025 by David Huang and others

Biological and Medicinal Chemistry, Bioengineering and Biotechnology

Identifying and Quantifying Membrane Interactions of the Protein Human cis-Prenyltransferase

30 December 2024 by Duncan Boren and others at

Michigan State University

Theoretical and Computational Chemistry, Physical Chemistry

Efficient discovery of new medicine formulations using a semi-self-driven robotic formulator

20 December 2024 by Helena Ros and others at

University College London

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

KatG protein analysis: Misfolding and drug resistance

16 December 2024 by Daniel Ryan Fugaha and others

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

Single point mutations in disordered proteins: linking sequence, ensemble, and function

13 December 2024 by Eduardo Flores and others at

UC Merced

Biological and Medicinal Chemistry, Bioinformatics and Computational Biology

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Articles about Bioinformatics and Computational Biology