49 results on '"Ho, Junming"'
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2. Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways
3. In Search of the Best Low-Cost Methods for Efficient Screening of Conformers.
4. Eigenvector centrality for characterization of protein allosteric pathways
5. On the mechanism of protein supercharging in electrospray ionisation mass spectrometry: Effects on charging of additives with short- and long-chain alkyl constituents with carbonate and sulphite terminal groups
6. High-Level Quantum Chemical Prediction of C–F Bond Dissociation Energies of Perfluoroalkyl Substances
7. Triplet–triplet energy transfer in artificial and natural photosynthetic antennas
8. Just add sugar for carbohydrate induced self-assembly of curcumin
9. Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry.
10. Co‐insertion of Water with Protons into Organic Electrodes Enables High‐Rate and High‐Capacity Proton Batteries
11. Quantum Chemical Prediction of the Acidities of Sulfonamide Inhibitors of Carbonic Anhydrase
12. Predicting Solvent Effects on SN2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models
13. MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn.
14. MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn.
15. Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships
16. Predicting Solvent Effects on SN2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models.
17. On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in Water
18. Polyphenylglyoxamide-Based Amphiphilic Small Molecular Peptidomimetics as Antibacterial Agents with Anti-Biofilm Activity
19. The Effect of Vicinal Difluorination on the Conformation and Potency of Histone Deacetylase Inhibitors
20. Diaminomethylenemalononitriles and Diaminomethyleneindanediones as Dual Hydrogen Bond Donors for Anion Recognition
21. Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size
22. Anion Binding Affinity: Acidity versus Conformational Effects
23. Diamino-methylene-malono-nitriles and Diamino-methylene-indane-diones as Dual Hydrogen Bond Donors for Anion Recognition.
24. Accelerating the Calculation of Solute–Solvent Interaction Energies through Systematic Molecular Fragmentation
25. Predicting Octanol–Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?
26. Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction
27. Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate
28. Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides
29. Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
30. Tropylium-promoted carbonyl–olefin metathesis reactions
31. Structure–function relationships of donor–acceptor Stenhouse adduct photochromic switches
32. First-principles prediction of the [pK.sub.as] of anti-inflammatory oxicams
33. Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides
34. Corey–Chaykovsky Reactions of Nitro Styrenes Enable cis-Configured Trifluoromethyl Cyclopropanes
35. Unanticipated Stickiness of α-Pinene
36. Peptidomimetic Star Polymers for Targeting Biological Ion Channels
37. Calculating Free Energy Changes in Continuum Solvation Models
38. Accurate Line Shapes from Sub-1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature
39. Protonated Alcohols Are Examples of Complete Charge-Shift Bonds
40. Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions
41. Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions
42. Rigid Body Brownian Dynamics as a Tool for Studying Ion Channel Blockers
43. Validation of the Distal Effect of Electron-Withdrawing Groups on the Stability of Peptide Enolates and Its Exploitation in the Controlled Stereochemical Inversion of Amino Acid Derivatives
44. Comment on the Correct Use of Continuum Solvent Models
45. AccurateLine Shapes from Sub-1 cm–1Resolution SumFrequency Generation Vibrational Spectroscopy ofα-Pinene at Room Temperature.
46. Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods
47. Rigid Body Brownian Dynamicsas a Tool for StudyingIon Channel Blockers.
48. Eigenvector centrality for characterization of protein allosteric pathways
49. Predicting Solvent Effects on S N 2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models.
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