Soliman's Lab Research Scopes


Main Research Theme

The research scope of Soliman's Molecular Modeling and Drug Design Research Lab covers a wide range of computational and molecular modeling research areas with main focus on biological systems and drug design approaches.

Main interest is related to design and study of biologically and therapeutically oriented targets by employing the applications of computational methods to the study of problems of chemical and biochemical reactivity, with particular focus upon the transition state, environmental effects on mechanisms, the origins of catalysis, and the interpretation of kinetic isotope effects. This includes mechanistic pathways and transition states for reactions in enzyme and solutions; design of enzyme inhibitors and exploring the binding and catalytic theme of the designed targets and adopting sophisticated computational approaches to understand protein structures and functions.

Project Categories

Applications Projects

Structure/pharmacophore-Drug Design Approaches

Proteins structures and dynamics using computational tools such as MD, PCA, RIN, ... etc

Understanding drug resistance mechanisms via different computational tools

QM/MM MD simulations

Quantitative Structure Activity Relationship (QSAR)

Conformational Analysis of biomolecules

Bioinformatics tools applications

Development Projects

New Docking Approach called "Loop Docking" to enhance docking results - developed in-house

Approaches to enhance binding free energy calculations results

Developing parameters for biomolecules: on-going projects

Software implementations: on-going projects


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