Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , Recommanded Product: 5-Aminopicolinic acid, 24242-20-4, Name is 5-Aminopicolinic acid, molecular formula is C6H6N2O2, belongs to pyridine-derivatives compound. In a document, author is Nikitin, Alexei, introduce the new discover.
To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC
A more efficient version of the Expanded Ensembles method for calculation of free energy in molecular-mechanical simulations is proposed. The method is based on the Horowitz L2MC approach to accelerate movement along the alchemical coordinate. It is possible to achieve the same efficiency of the algorithm both with the optimal number of windows and with a larger number of them compared to the original algorithm. Since the optimal number of windows is unknown a priory, the proposed algorithm is more robust than the traditional one. We can choose the number of windows in excess and do not worry about the loss of efficiency. We illustrate the method’s efficiency with the computation of the hydration free energies of pyridine and water.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 24242-20-4. Recommanded Product: 5-Aminopicolinic acid.
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem