Quantum Mechanics in Drug Design

1. 2020/10/8 Quantum Mechanics/Chemistry in Drug Design - Profacgen  (https://www.profacgen.com) Home (/) Services Products APP & TECH Contact Us About Us (https://www.profacgen.com/contact- (https://www.profacgen.com/about- us.htm) us.htm) Quantum Mechanics/Chemistry in Drug Design Home (http://www.profacgen.com) / Services  Sign In (https://www.profacgen.com/SignIn.aspx) / Register / Bioinformatics Platform Introduction (https://www.profacgen.com/Bioinformatics-Platform-Introduction.htm) (https://www.profacgen.com/SignUp.aspx) / Virtual Screening (https://www.profacgen.com/computer-aided-drug- design.htm) / Quantum Mechanics/Chemistry in Drug Design https://www.profacgen.com/Quantum-Mechanics-Chemistry-in-Drug-Design.htm 1/5

2. 2020/10/8 Quantum Mechanics/Chemistry in Drug Design - Profacgen Quantum Mechanics/Chemistry in Drug Design The process of drug discovery involves the identification of molecular candidates, synthesis and test of chemical compounds for their pharmaceutical efficacy. Computer-Aided Drug Design (CADD) is a specialized sub-discipline of rational drug design that uses computational methods to investigate/predict drug-receptor interactions. Quantum mechanics (QM) is an essential tool in CADD research. High- throughput in silico screening of ligand binding (such as docking or QSAR) can significant reduce the time required for compound discovery and optimization. However, these rapid methods often lack the accuracy in exploring the binding mechanism details. On the contrary, we can obtain a more accurate representation of molecular systems with QM approaches. Profacgen provides QM calculation service to describe the protein system, including ligands and solvent, in order to gain a better understanding of protein-ligand interactions with improved accuracy. The utility of QM can provide accurate force field parameters from results of ab initio calculations on small model structures. It can also explicitly describe the electronic structure of a molecule. Force field parameters from Ab initio calculations https://www.profacgen.com/Quantum-Mechanics-Chemistry-in-Drug-Design.htm 2/5

3. 2020/10/8 Quantum Mechanics/Chemistry in Drug Design - Profacgen Modeling studies on drug interactions with biological targets such as receptors, enzymes or other bio-macromolecules involve large chemical systems. In molecular mechanics, molecules are described with ball-and-spring models, and the forces can be calculated from potential energy functions that considers structural properties such as bond lengths, etc. QM/MM calculation Calculating the properties for a large chemical library using QM would be time consuming and cost prohibitive. High accuracy QM/MM calculations are multi- scale computational methods to study ligand binding. Using the combination of quantum chemistry that represents the ligand and molecular mechanics that characterizes the protein and solvent, the modeling time can be drastically reduced without sacrificing the accuracy of results in most cases. Profacgen enables the efficient use of QM with modern quantum molecular algorithms that allow efficient searching of the chemical spaces. Our optimized protocol utilizes high performance computing techniques to provide faster and more accurate prediction. Features https://www.profacgen.com/Quantum-Mechanics-Chemistry-in-Drug-Design.htm 3/5

4. 2020/10/8 Quantum Mechanics/Chemistry in Drug Design - Profacgen New parameter generation for small compounds Comprehensive virtual screening of chemical spaces QM/MM calculation for protein-ligand binding mechanism and ligand optimization GPU-accelerated parallel computing that ensures fast turnaround time The service of QM calculations is highly customizable according to the specific requirements from the customers. Please do not hesitate to contact us for more details about our computer-aided drug design service. SERVICES  Protein Production (https://www.profacgen.com/protein-production.htm)   Bioinformatics Platform Introduction  (https://www.profacgen.com/Bioinformatics-Platform-Introduction.htm) In Silico Protein-protein Interactions Prediction (https://www.profacgen.com/s… * Bioinformatics Data Management (https://www.profacgen.com/Bioinformatic… * Biological Data Analysis (https://www.profacgen.com/Biological-Data-Analysi… * Computational Protein Analysis (https://www.profacgen.com/Computational-…  * Custom Bioinformatics Software Development (https://www.profacgen.com/… * Virtual Screening (https://www.profacgen.com/computer-aided-drug-design.…  * 3D-QSAR (https://www.profacgen.com/3D-QSAR.htm) * ADME/Tox Prediction (https://www.profacgen.com/adme-tox-prediction.htm) * Hybrid methods (https://www.profacgen.com/services/Hybrid-methods) * Ligand-based virtual screening (LBVS) (https://www.profacgen.com/services/lig… * Molecular Docking (https://www.profacgen.com/molecular-docking.htm)  * Quantum Mechanics/Chemistry in Drug Design (https://www.profacgen.com/Qu… * Structure-based virtual screening (SBVS) (https://www.profacgen.com/services/s… *  Protein Analysis (https://www.profacgen.com/protein-analysis.htm)   Drug Development (https://www.profacgen.com/drug-development.htm)  https://www.profacgen.com/Quantum-Mechanics-Chemistry-in-Drug-Design.htm 4/5

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