About the Authors

Nousheen Parvaiz

Roles Methodology, Writing – original draft

‡ These authors contributed equally and can be considered as first author.

Affiliation Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad, Pakistan

Faisal Ahmad

Roles Investigation, Methodology, Writing – original draft

‡ These authors contributed equally and can be considered as first author.

Affiliation Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad, Pakistan

Wenbo Yu

Roles Investigation, Methodology, Writing – original draft

‡ These authors contributed equally and can be considered as first author.

Affiliation University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, United States of America

Alexander D. MacKerell Jr.

Roles Investigation, Methodology, Project administration, Supervision, Writing – original draft

syedazam2008@gmail.com (SSA); alex@outerbanks.umaryland.edu (ADM)

Affiliation University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, United States of America

Syed Sikander Azam

Roles Investigation, Project administration, Supervision, Writing – original draft

syedazam2008@gmail.com (SSA); alex@outerbanks.umaryland.edu (ADM)

Affiliation Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad, Pakistan

Competing Interests

The authors have declared that no competing interests exist. ADM is co-founder and CSO of SilcsBio LLC. This does not alter our adherence to PLOS ONE policies on sharing data and materials.