Pages that link to "Q41339143"

The following pages link to Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST. (Q41339143):

Displaying 25 items.

• Current status and future prospects for enabling chemistry technology in the drug discovery process (Q28066266) (← links)
• Testing inhomogeneous solvation theory in structure-based ligand discovery (Q41476961) (← links)
• Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories. (Q46202746) (← links)
• D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. (Q46445025) (← links)
• RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview. (Q47235409) (← links)
• Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations (Q47291097) (← links)
• AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association. (Q47342876) (← links)
• Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature (Q47656096) (← links)
• Solvent effects on ligand binding to a serine protease (Q48049114) (← links)
• AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking. (Q51304233) (← links)
• Heterogeneous Solvation in Distinctive Protein-Protein Interfaces Revealed by Molecular Dynamics Simulations (Q57150586) (← links)
• Microscopic picture of water-ethylene glycol interaction near a model DNA by computer simulation: Concentration dependence, structure, and localized thermodynamics (Q59807633) (← links)
• Toxin ζ Reduces the ATP and Modulates the Uridine Diphosphate-N-acetylglucosamine Pool (Q61800138) (← links)
• Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors (Q64105076) (← links)
• Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations (Q88567611) (← links)
• Applications of water molecules for analysis of macromolecule properties (Q89984751) (← links)
• Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics (Q90426376) (← links)
• Solvation Free Energy as a Measure of Hydrophobicity: Application to Serine Protease Binding Interfaces (Q90559248) (← links)
• Dissecting the role of novel EZH2 inhibitors in primary glioblastoma cell cultures: effects on proliferation, epithelial-mesenchymal transition, migration, and on the pro-inflammatory phenotype (Q91612423) (← links)
• A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site (Q91768371) (← links)
• Structure-Guided Synthesis and Evaluation of Small-Molecule Inhibitors Targeting Protein-Protein Interactions of BRCA1 tBRCT Domain (Q92116582) (← links)
• Topological Water Network Analysis Around Amino Acids (Q92127242) (← links)
• Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening (Q92726916) (← links)
• Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases (Q93126749) (← links)
• Discovery of Pyrido[3',2':5,6]thiopyrano[4,3-d]pyrimidine-Based Antiproliferative Multikinase Inhibitors (Q93166626) (← links)