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WebMar 31, 2024 · - Identification of conserved characters of water molecules in dynamic and static structures of the biological system. - Implementation of conserved water sites for computational drug discovery. - Investigation of the structural, functional, and dynamical role of conserved water molecules in the biological system. WebMar 9, 2015 · Thermodynamic profiling, combined with X-ray structural and computational studies, is the key to elucidate the energetics of the replacement of water by ligands. Biological receptor sites vary greatly in shape, conformational dynamics, and polarity, and require different ligand-design strategies, as shown for various case studies. WebJan 28, 2015 · Both are required: Chemical model systems and the study of biological receptors are both required to understand molecular recognition processes. The identification and quantification of noncovalent interactions and deciphering the role of water are key elements for structure-based drug design. can asthma cause stress and anxiety