Mithony Keng

Introduction Click to copy section linkSection link copied! In computational chemistry and biology, insights into the structure and interaction of molecules are important for a deeper understanding of experimental observables. Chemical structure assignment is especially valuable in gas-phase-based experiments like mass spectrometry, where only information regarding molecular mass and/or size is obtained as an output.

Introduction Click to copy section linkSection link copied! Many in silico modeling experiments require generating an ensemble of conformers for a particular molecular system in an attempt to represent as much of the conformational space as possible to capture insights into the equilibrium structure and its associated thermodynamic properties.