Accurate calculation of the absolute free energy of binding for drug molecules.
about
Predictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsMicroscopic insight into thermodynamics of conformational changes of SAP-SLAM complex in signal transduction cascade.Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.Binding free energy calculations on E-selectin complexes with sLex oligosaccharide analogs.Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.The solvation structure of alprazolam.Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites.Predicting Binding Free Energies: Frontiers and Benchmarks.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Mechanistic Insights into the Binding of Class IIa HDAC Inhibitors toward Spinocerebellar Ataxia Type-2: A 3D-QSAR and Pharmacophore Modeling ApproachIdentification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation.Using the fast fourier transform in binding free energy calculations.Probing halogen-halogen interactions in solution.A theoretical insight into selectivity of inhibitors toward two domains of bromodomain-containing protein 4 using molecular dynamics simulations.Co-operative intra-protein structural response due to protein-protein complexation revealed through thermodynamic quantification: study of MDM2-p53 binding.Relative Binding Free Energy Calculations Applied to Protein Homology Models.Cation-π interactions in CREBBP bromodomain inhibition: an electrostatic model for small-molecule binding affinity and selectivity.Hybrid Pharmacophoric Approach in the Design and Synthesis of Coumarin Linked Pyrazolinyl as Urease Inhibitors, Kinetic Mechanism and Molecular Docking.Clarifying binding difference of ATP and ADP to extracellular signal-regulated kinase 2 by using molecular dynamics simulations.Implicit ligand theory for relative binding free energies.In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitors.
P2860
Q28818600-B2E9D01B-5120-4F77-8D76-4E1302E390E1Q30008737-D93ACFAB-7071-4393-A853-5180B0437D1FQ30392142-D31679AB-6D97-482E-AC65-28F00F23FFA2Q37646303-6E776DB8-1EB9-42EA-A182-29A2A3F2DC71Q38291300-D1A4F615-6206-4492-A287-7A707E2A55D1Q38753477-15C1A412-201D-49C3-AB12-FC294F5B5658Q38837135-ADBA68A8-F03D-436D-9619-AD6CBCED6A44Q38994734-03C0218C-3BE5-49D8-B800-B2645800A8A0Q39235195-F9A468BF-76BB-4F85-BF34-CA88545696E1Q39509919-A0170FB9-FD43-4DEC-8185-95DDC82F809BQ41103388-F9B8A7D8-F6C2-4171-A02E-E6D18E323B5BQ41583442-04FBF77D-B740-44A6-9CD5-1F4807107492Q41674692-5D690822-740F-462B-833B-35A1A2C6F64EQ46050747-19AFDDA1-EF51-401A-A29F-018A2A1AE0DDQ47133011-3F8396A3-5558-4455-86F0-9B4A4C7A49F3Q47261847-2BFC0AD4-8E64-4C2B-B7F5-620A9C6FD21FQ47302682-BF5939A1-49EF-4211-BB5C-065CB328586EQ47400790-E87F4B38-3DEC-44D6-B677-A1E1D99D3656Q47717539-19210EB2-0699-41F0-AFF5-04E96D481E39Q48050957-BE10C797-ABC0-4D4A-AF7A-6FBD26A7E92EQ48245176-33D18120-EE01-488D-846F-649C5E9CDD40Q50605876-4A4586A2-6B24-46A3-982C-CFF5441AE1F7Q51437778-FBD782D3-3971-4755-9CBA-68A5EA116B72Q52653810-C3A4AE12-0245-4500-84EE-AC2E62EA77F8Q52661095-7B9401D6-FC3C-48C0-AD6C-456C72070B8A
P2860
Accurate calculation of the absolute free energy of binding for drug molecules.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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name
Accurate calculation of the absolute free energy of binding for drug molecules.
@ast
Accurate calculation of the absolute free energy of binding for drug molecules.
@en
type
label
Accurate calculation of the absolute free energy of binding for drug molecules.
@ast
Accurate calculation of the absolute free energy of binding for drug molecules.
@en
prefLabel
Accurate calculation of the absolute free energy of binding for drug molecules.
@ast
Accurate calculation of the absolute free energy of binding for drug molecules.
@en
P2860
P50
P356
P1433
P1476
Accurate calculation of the absolute free energy of binding for drug molecules.
@en
P2093
Alexander Heifetz
Michael J Bodkin
P2860
P304
P356
10.1039/C5SC02678D
P577
2015-10-07T00:00:00Z