253 results on '"Woodcock, H. Lee"'
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2. Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV‑2 3CLpro Enzyme
3. Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
4. Characterization and engineering of a two-enzyme system for plastics depolymerization
5. Mechanism of proton transfer in class A β-lactamase catalysis and inhibition by avibactam
6. Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
7. Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X‑ray Crystallography
8. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
9. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
10. Characterization and engineering of a plastic-degrading aromatic polyesterase
11. Synthesis and β-sheet propensity of constrained N-amino peptides
12. Disruption of an Active Site Network Leads to Activation of C2α-Lactylthiamin Diphosphate on the Antibacterial Target 1‑Deoxy‑d‑xylulose-5-phosphate Synthase.
13. Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale
14. Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
15. Using Neural Network Potentials to efficiently calculate indirect free energy estimates
16. Exploring Routes to Enhance the Calculation of Free Energy Differences via Nonequilibrium Work SQM/MM Switching Simulations by Using Hybrid Charge Intermediates Between MM and SQM Level of Theory or Non-linear Switching Schemes
17. Photoacoustic calorimetry study of ligand photorelease from the Ru(II)bis(2,2′-bipyridine)(6,6′-dimethyl-2,2′-bipyridine) complex in aqueous solution
18. Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.
19. Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations
20. Tuaimenal A, a meroterpene from the Irish deep-sea soft coral Drifa sp., displays antiviral and antiproliferative bioactivity.
21. Not Drug-like, but Like Drugs: Cnidaria Natural Products
22. CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol
23. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
24. Computation of through-space NMR shielding effects in aromatic ring π-stacked complexes
25. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
26. Carbene stabilization by aryl substituents: Is bigger better?
27. Ab Initio Modeling of Glycosyl Torsions and Anomeric Effects in a Model Carbohydrate: 2-Ethoxy Tetrahydropyran
28. Tuaimenal A, a Meroterpene from the Previously Unexplored Deep-Sea Irish Soft Coral of the Genus Drifa, Displays in Silico Binding of the Main Protease of SARS-CoV-2
29. On the viability of small endohedral hydrocarbon cage complexes: X @ C4H4, X @ C8H8, X @ C8H14, X @ C10H16, X@C12H12, and X @ C16H16
30. Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral , Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.
31. Problematic energy differences between cumulenes and poly-ynes: does this point to a systematic improvement of density functional theory?
32. A systematic study of the X(super ~) B1(super 2), A(super ~) A1(super 2) and B(super ~) B2(super 2) states of the neutral radical PH2
33. The almost bottleable triplet carbene: 2,6-dibromo-4-tert-butyl-2',6'-bis(trifluoromethyl)-4'-isopropyldiphenylcarb ene
34. Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether
35. δ-Azaproline and Its Oxidized Variants
36. Hierarchical Markov State Model Building to Describe Molecular Processes
37. On the use of interaction energies in QM/MM free energy simulations
38. Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid (DMPBA)
39. CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol.
40. Abstract 4826: Enhancement of PTEN activity via peptidomimetics
41. Use of Interaction Energies in QM/MM Free Energy Simulations
42. Modeling Boronic Acid Based Fluorescent Saccharide Sensors: Computational Investigation of d-Fructose Binding to Dimethylaminomethylphenylboronic Acid
43. Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
44. Origins of the Mechanochemical Coupling of Peptide Bond Formation to Protein Synthesis
45. Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit.
46. The microwave and infrared spectroscopy of benzaldehyde: Conflict between theory and experimental deductions.
47. Pathways and populations: stereoelectronic insights into the exocyclic torsion of 5-(hydroxymethyl)tetrahydropyran
48. Mechanistic Studies of 1-Deoxy-D-Xylulose-5-Phosphate Synthase from Deinococcus radiodurans
49. Disaggregation is a Mechanism for Emission Turn-On of ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors
50. Convergence of single-step free energy perturbation
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