Michael Mercier | UAH

A paper co-authored by Dr. Jerome Baudry, the Pei-Ling Chan Professor of Biological Sciences at The University of Alabama in Huntsville (UAH), was selected for inclusion in the "Best of 2018" issue of "Biophysical Journal." A total of 12 articles were chosen in the field of biophysics based on a combination of number of download requests, reviewer comments, and editor picks.

"Clearly, no single measurement can truly be indicative of 'the best' research papers over so recent a period of time; full appreciation of the importance of a discovery may take many years," says H. Jane Dyson, Editor-in-Chief. "Even so, we think it is still informative to look back at what the scientific community found most interesting during the past year."

Dr. Baudry shares credit for the article, entitled, "Ensemble Docking in Drug Discovery," with Rommie E. Amaro, John Chodera, Özlem Demir, J. Andrew McCammon, Yinglong Miao, and Jeremy C. Smith. "They are among the world's leaders in the field, hailing from San Diego, Oak Ridge National Laboratory, Germany, Berkeley, and Kansas," he says.

The paper reviews the development of ensemble docking, which refers to the generation of an "ensemble" of drug target conformations in computational structure-based drug discovery – often obtained by using molecular dynamics simulation – used in docking candidate ligands. It also discusses pertinent methodological advances in conformational sampling.

"Being included in the 'Best of 2018' issue is an important recognition and a rare honor," says Dr. Baudry. "In the field of biophysics, it's a bit like winning an Oscar in a way." But while he is thrilled about the paper's success, his research on the topic is far from over. "We continue to work on this approach, both on fundamental aspects with Dr. Vineetha Menon and on applications in drug discovery with Drs. Joe Ng, Robert McFeeters, Beth Barnby, and Roger Cruz Vera."