An integrated computational approach to identify GC minor groove binders using various molecular docking scoring functions, dynamics simulations and binding free energy calculations

Mehul N. Sonia, Sivakumar Prasanth Kumarb, Kaid Johar S. R.c, Rakesh M. Rawalb & Himanshu A. Pandyaab*a Department of Botany, Bioinformatics, and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad, India; b Department of Life Sciences, University School of Sciences, Gujarat University, Ahmedabad, India; c Department of Zoology, Bio-Medical Technology and Human Genetics, University School of Sciences, Gujarat University, Ahmedabad, India