The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a b...
Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Chri...
Abstract. Research domains that deal with complex molecular systems often employ computer-based thermodynamics simulations to study molecular interactions and investigate phenomena...
Sidharth Thakur, Syamal Tallury, Melissa A. Pasqui...
Function is a dynamic property closely related to the conformational mechanisms of the protein structure in its physiological environment. Efficient methods and tools for predicti...
Xiong Liu, Hassan A. Karimi, Lee-Wei Yang, Ivet Ba...
We present an efficient algorithm for maintaining the boundary and surface area of protein molecules as they undergo conformational changes. We also describe a robust implementati...