Our Laboratory; specializes in solving problems at the interface of medicine, biology and engineering by applying computational modeling and statistical thermodynamics methods. Our main research interests are: Biomolecular machines and motors, Computational Simulation and Modelling, Molecular Dynamics simulations, Statistical Mechanics and Thermodynamics, Food Drying, Drug Design and Protein Physics, Dynamics and Engineering.




Motor Proteins | Nanobodies | SARS-CoV-2 | Membrane Transport Proteins | Protein–Protein Interactions and Drug Design | Food Drying  | Mutant Proteins Associated With Cancer

Proteins are biomolecular machines found in nature. Many types of proteins in the human body, such as pumps, transporters and motor proteins, have complex working mechanisms that are directly comparable to the macro scaled machines we encounter in our daily lives. These proteins, like their macro scaled counterparts we encounter in our daily lives, convert various types of energies into work. Irregularities and problems in protein functions can result in diseases. Just as a broken machine cannot be repaired without knowing and understanding its working mechanism, it is not possible to interfere and hence regulate protein functions without knowing their complex working mechanisms. One of the popular therapeutic approaches is to stop protein’s functional mechanism with inhibitor-type of drugs. Since proteins are biomolecular machines, they undergo thermodynamic cycles to perform their functions. During its thermodynamic cycle, a protein visits various thermodynamic state. If the stability of one of these states would be increased, then the protein would not be able to complete its thermodynamic cycle and hence perform its function. Inhibitor-type of drugs bind to proteins and increase the stability of one of the protein’s thermodynamic state. Thus, the proteins becomes unable to complete the cycle and perform its function.

As can be seen even from this example, mechanical engineering has an important place in the fundamental stages of drug development. The Gur Biomolecular Engineering Lab applies mechanical engineering principles to the problems in the field of medicine. Our lab is specialized in modeling and revealing the functional mechanisms of proteins targeted by drugs at the atomic detail, discover how and to what extent disease-related mutations disrupt the normal working mechanisms of the proteins, propose effective intervention strategies (e.g. proposing drug binding sites) to regulate protein function, analyze thermodynamic cycles of proteins, and apply protein engineering to alter the working mechanism of the proteins.