نتایج جستجو برای: thermodynamic optimization
تعداد نتایج: 358092 فیلتر نتایج به سال:
Detailed thermodynamic analysis of fragment binding revealed that unlike drug-like compounds, fragments bind with significant enthalpic preference. This observation is in line with the size dependency of binding enthalpy contributions and is also supported by a large body of experimental data from direct binding thermodynamic measurements. The enthalpy-driven binding of fragments represents a t...
A new general algorithm for optimization of potential functions for protein folding is introduced. It is based upon gradient optimization of the thermodynamic stability of native folds of a training set of proteins with known structure. The iterative update rule contains two thermodynamic averages which are estimated by (generalized ensemble) Monte Carlo. We test the learning algorithm on a Len...
We introduce a DNA encoding method to represent numerical values and a biased molecular algorithm based on the thermodynamic properties of DNA. DNA strands are designed to encode real values by variation of their melting temperatures. The thermodynamic properties of DNA are used for effective local search of optimal solutions using biochemical techniques, such as denaturation temperature gradie...
In this study, the relationship among the concepts of entropy generation rate, entransy theory, and generalized thermal resistance to the optimal design of thermal systems is discussed. The equations of entropy and entransy rates are compared and their implications for optimization of conductive heat transfer are analyzed. The theoretical analyses show that based on entropy generation minimizat...
Optimization of fragment hits toward high-affinity lead compounds is a crucial aspect of fragment-based drug discovery (FBDD). In the current study, we have successfully optimized a fragment by growing into a ligand-inducible subpocket of the binding site of acetylcholine-binding protein (AChBP). This protein is a soluble homologue of the ligand binding domain (LBD) of Cys-loop receptors. The f...
there are many approaches for solving variety combinatorial optimization problems (np-compelete) that devided to exact solutions and approximate solutions. exact methods can only be used for very small size instances due to their expontional search space. for real-world problems, we have to employ approximate methods such as evolutionary algorithms (eas) that find a near-optimal solution in a r...
Thermodynamic analysis provides access to the determinants of binding affinity, enthalpy and entropy. In fragment-based drug discovery (FBDD), thermodynamic analysis provides a powerful tool to discriminate fragments based on their potential for successful optimization. The thermodynamic data generated by FBDD studies can in turn be used to better understand the forces that drive biomolecular i...
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