• Quantum Mechanical Calculations

QM Calculations

 Computational chemistry is a branch of chemistry that uses computer calculations and simulations to assist in solving complex chemical problems. Computational calculations range from state-of-the-art atomic level quantum chemical calculations, including but not limited to ab-initio calculations, orbital DFT calculations, plane wave DFT calculations, molecular mechanics calculations and molecular dynamics simulations.

 We have access to exemplary computational facilities, which we use to apply cutting edge computational chemistry methods to solve a range of problems of physical, chemical, spectroscopic and biological interest. We provide quantum chemical support to a range of problems of chemical and biochemical research, including reaction modeling, geometry optimization, single-point energy calculations and excited state calculations of spectroscopic interest, including TD-DFT calculations on fluorophores and related systems.

Multiscale QM/MM Calculations

QM/MM (commonly known as hybrid quantum mechanics/molecular mechanics approach) combines the accuracy of QM and speed of MM approaches to study the chemical reactions occurring at the active site of proteins. These calculations treat the active site of an enzyme using quantum mechanics and the remaining system using (classical) molecular mechanics. The robustness of QM/MM methods allows several different applications in the study of enzymes and enzymatic reactions. Our expert team in QM/MM team offers solutions to a range of problems in enzymatic reaction modeling, and other related nonstandard applications.

QM-Conformational Sampling

A single drug-like molecule could have many conformers with degenerate or various energetics. Using quantum mechanical calculations, we run a comprehensive conformational sampling of drug-like molecules to cover an ensemble of energetically accessible conformations. Determining the most stable conformer is important for the shape, function, and activity of molecules. Also, it’s useful for constructing initial model systems for molecular dynamics simulations.