Development of a new class of enhanced kinetic sampling methods for biomolecular simulations

Abstract

Gaining a detailed insight into the molecular kinetics of the biomolecular systems is the fundamental step to comprehend the human health In the present thesis our focus is on the development of a new class of enhanced kinetic sampling methods for construction of the kinetic network of biomolecular systems using Markov State Model MSM approach Here a new concept of validity time is introduced to address the uncertainty error in an MSM due to missing states pathways and a theoretical framewo