Pages that link to "Q30495095"
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The following pages link to Prediction of the water content in protein binding sites (Q30495095):
Displayed 50 items.
- Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation (Q21092524) (← links)
- Rational approaches to improving selectivity in drug design (Q26865357) (← links)
- Quantifying the molecular origins of opposite solvent effects on protein-protein interactions (Q27324515) (← links)
- Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors (Q27662173) (← links)
- Ligand binding to protein-binding pockets with wet and dry regions (Q28510503) (← links)
- Incorporating replacement free energy of binding-site waters in molecular docking. (Q30359220) (← links)
- Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach. (Q30362956) (← links)
- Lead optimization mapper: automating free energy calculations for lead optimization (Q30410587) (← links)
- Perspective: Alchemical free energy calculations for drug discovery (Q30422862) (← links)
- Water PMF for predicting the properties of water molecules in protein binding site. (Q30423037) (← links)
- Docking Screens for Novel Ligands Conferring New Biology (Q30489011) (← links)
- Role of water in ligand binding to maltose-binding protein: insight from a new docking protocol based on the 3D-RISM-KH molecular theory of solvation (Q30882110) (← links)
- Long-timescale molecular-dynamics simulations of the major urinary protein provide atomistic interpretations of the unusual thermodynamics of ligand binding (Q33954114) (← links)
- Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors (Q34530495) (← links)
- Advances in all atom sampling methods for modeling protein-ligand binding affinities (Q34762201) (← links)
- Structure-based virtual screening for drug discovery: principles, applications and recent advances. (Q35282223) (← links)
- Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies (Q35572848) (← links)
- Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition (Q35794917) (← links)
- Methyl effects on protein-ligand binding (Q35963565) (← links)
- A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics (Q36161476) (← links)
- Molecular binding: Under water's influence (Q36277660) (← links)
- Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering (Q37701321) (← links)
- Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations (Q37761334) (← links)
- Accounting for water molecules in drug design (Q38014544) (← links)
- De novo design: balancing novelty and confined chemical space (Q38029143) (← links)
- Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap (Q38071408) (← links)
- New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova (Q38933295) (← links)
- Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors (Q39152860) (← links)
- Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST. (Q41339143) (← links)
- Testing inhomogeneous solvation theory in structure-based ligand discovery (Q41476961) (← links)
- Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules (Q42263771) (← links)
- A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking (Q42557837) (← links)
- Capturing the energetics of water insertion in biological systems: the water flooding approach (Q42735601) (← links)
- Current and emerging opportunities for molecular simulations in structure-based drug design (Q43056042) (← links)
- Protein dynamics and structural waters in bromodomains. (Q44452823) (← links)
- Validating the Water Flooding Approach by Comparing It to Grand Canonical Monte Carlo Simulations (Q44457711) (← links)
- Prediction of ordered water molecules in protein binding sites from molecular dynamics simulations: The impact of ligand binding on hydration networks. (Q47225368) (← links)
- Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics (Q47245406) (← 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)
- GPCRs: What Can We Learn from Molecular Dynamics Simulations? (Q47348724) (← links)
- Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations (Q47406205) (← links)
- Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry. (Q47749210) (← links)
- Solvent effects on ligand binding to a serine protease (Q48049114) (← links)
- Designing dual inhibitors of Mdm2/MdmX: Unexpected coupling of water with gatekeeper Y100/99. (Q48254643) (← links)
- Synthesis and biological evaluation of 2-acylbenzofuranes as novel α-glucosidase inhibitors with hypoglycemic activity. (Q48323332) (← links)
- AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking. (Q51304233) (← links)
- A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies. (Q51605124) (← links)
- Effects of water models on binding affinity: evidence from all-atom simulation of binding of tamiflu to A/H5N1 neuraminidase. (Q51846537) (← links)
- In silico studies targeting G-protein coupled receptors for drug research against Parkinson's disease. (Q52665081) (← links)