The approximate calculation of a molecule's total energy is based on the quantum chemical average of the total energy operator. Thus, the total energy of a molecule is represented by the sum of the energy of each atomic domain and the electrostatic interaction energy between domains. Alfa Chemistry can use molecular mechanics (MD) simulations to provide molecular energy as a function of stretching, bending, twisting, and more. Our capabilities include binding energies, decomposition energies, and thermodynamic Gibbs free energies.
Molecular dynamics is a set of molecular simulations combining physics, mathematics, and chemistry. In order to calculate the conformational integrals of the system and use the results as a starting point for further calculations of the thermodynamic quantities and other macroscopic properties of the system, the method relies on Newtonian mechanics to simulate the motion of a molecular system in order to take samples in a system consisting of different states of the molecular system.
Alfa Chemistry provides you with accurate molecular energy calculations. Our molecular energy calculations involve binding energy, decomposition energy, and thermodynamic Gibbs free energy calculations to meet your energy research needs. Our molecular energy calculation services include.
Calculation of binding energy is one of the most important applications of biomolecular simulation. Binding energy simulations are arguably the most efficient and promising method for estimating the free energy of ligand binding to macromolecules, and Alfa Chemistry can use MD simulations to determine the free energy of tiny ligands bound to proteins with results that closely match experiments. The main methods we use to calculate binding free energies from MD simulations include statistical mechanics and equilibrium binding constants, standard binding free energies from alchemical perturbations, and free energies of bound PMFs.
The manufacture of energy-bearing materials (EM) is growing rapidly due to military requirements. The thermal breakdown of EM is a complex process and the rapid development of MD simulation tools has had a major impact on the development of EM. Alfa Chemistry is able to run MD simulations to determine the decomposition energy of materials.
Fig 1. Potential energy profiles for the decomposition of the isolated H2CO3 molecule (red color) and for water monomer-assisted H2CO3 decomposition (blue color). The energy profiles have been calculated at the MP2/aug-cc-pVTZ level of theory including zero point vibration energy (ZPE) corrections. (Sourav G, et al. 2015)
One of the most popular and useful physical quantities when using thermodynamics in chemical research is the Gibbs energy. A key area of research in computer science is the calculation of free energy.
Alfa Chemistry can use MD simulations to determine the thermodynamic Gibbs energy. The free energy calculation methods we use include classical free energy calculation methods, mastering equation-based methods, and empirical equation-based free energy calculation methods.
Advantages of Molecular Energy Calculations
- Experienced Professionals
- Comprehensive calculation of various molecular energies
- Accurate calculation and analysis
- Cost-effective and high-quality
- Fast calculation
Alfa Chemistry provides molecular energy calculations for global scientists and biologists. Our services include binding energy, decomposition energy and thermodynamic Gibbs free energy calculations. Our fast and high-quality computing services help you understand reaction results and meet your innovative research. If you have any questions, please feel free to contact us.
- Sourav G, et al. (2015). "H2CO3 → CO2 + H2O Decomposition in The Presence of H2O, HCOOH, CH3COOH, H2SO4 and HO2 Radical: Instability of The Gas-Phase H2CO3 Molecule in The Troposphere and Lower Stratosphere." RSC Advances. 5: 17623-17635.