Exploration of High Dimensional Free Energy Landscape by a Combination of Temperature Accelerated Sliced Sampling and Parallel Biasing <u>Abhinav Gupta</u>, Shivani Verma, Nisanth N. Nair Department of Chemistry, Indian Institute of Technology, Kanpur, India

Biased sampling methods such as the Temperature Accelerated Sliced Sampling (TASS)[1], which can explore high dimensional collective variable (CV) space, are of great interest in free energy calculations. Such methods can efficiently sample configurational space even when a large number of CVs for biasing are used while many conventional methods are limited to two or three CVs. Here [2] a modification to the TASS method is proposed, named as Parallel Bias TASS or PBTASS, wherein a multidimensional parallel metadynamics biases [3] are incorporated on a selected set of CVs. In my poster, I will be discussing the implementation and the performance of PBTASS method by comparing the accuracy and efficiency with various other enhanced sampling methods. The applicability of the PBTASS method is presented by studying the conformational sampling of small peptides, protein folding, and biochemical reactions. Quick convergence of free energies, and controlled sampling are the main features of this technique.

REFERENCES:
[1] S. Awasthi and N. N. Nair, J. Chem. Phys. 146 094108 (2017)
[2] A. Gupta et al. ArXiv:2010.01646v1
[3] J. Pfaendtner and M. Bonomi, J. Chem. Theory Comput. 11 5062 (2015)