Molecular Computational Research in Pharmacological Structure–Efficacy
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 31 October 2025 | Viewed by 88
Special Issue Editors
2. Catalysis and Peptide Research Unit, University of KwaZulu-Natal, Durban 4000, South Africa
Interests: computational modeling of enzymes linked to antimicrobial resistance; using quantum chemistry and free energy methods to explore reaction mechanisms and guide antibiotic development
Special Issues, Collections and Topics in MDPI journals
Interests: computational simulation of catalytic processes and enzymatic inhibition; protein modeling; hybrid QM/MM methods; molecular dynamics simulations
Special Issue Information
Dear Colleagues,
This Special Issue collates research on molecular computational approaches to elucidate the intricate relationships between chemical structure and pharmacological efficacy. Recent advancements in quantum mechanics, molecular docking, molecular dynamics simulations, and free energy calculations have considerably improved the rational design and optimization of drug candidates. These methodologies offer in-depth insights into molecular recognition, binding affinity, and mechanistic pathways, leading to a greater understanding of drug–target interactions at the atomic level. We invite the submission of original research and review articles that utilize computational tools to predict bioactivity, investigate structure–activity relationships (SAR), or model enzymatic and receptor-mediated processes. Studies that bridge experimental and theoretical perspectives are particularly encouraged, especially those focusing on novel therapeutic targets and innovative computational strategies. This initiative aims to promote the development of more effective and selective pharmacological agents through data-driven and mechanism-based design.
This Special Issue welcomes the submission of original research articles and comprehensive reviews. Relevant topics include, but are not limited to, the following areas:
- Structure–activity relationship (SAR) and quantitative SAR (QSAR) studies;
- Molecular docking and virtual screening of drug candidates;
- Molecular dynamics and enhanced sampling techniques in drug–target interactions;
- Quantum mechanics and hybrid QM/MM methods in pharmacological modeling;
- Free energy calculations (e.g., FEP, MM/PBSA, LIE) for binding affinity prediction;
- Computational design and optimization of enzyme inhibitors and receptor ligands;
- Machine learning and AI in drug discovery and pharmacological profiling;
- Mechanistic modeling of biochemical pathways relevant to drug action;
- Integration of computational and experimental data for structure–efficacy analysis.
We look forward to receiving your contributions.
Dr. José Rogério A. Silva
Dr. Jerônimo Lameira
Guest Editors
Manuscript Submission Information
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Keywords
- molecular modeling
- structure–activity relationship (SAR)
- pharmacological efficacy
- quantum chemistry
- molecular dynamics
- free energy calculations
- drug design
- enzyme inhibition
- ligand–receptor interactions
- computational pharmacology
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