119 results on '"Smith, Jeremy C."'
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2. Quantum Chemistry-Driven Machine Learning Approach for the Prediction of the Surface Tension and Speed of Sound in Ionic Liquids
3. Disordered Domain Shifts the Conformational Ensemble of the Folded Regulatory Domain of the Multidomain Oncoprotein c-Src
4. Amphiphilic Co-Solvents Modulate the Structure of Membrane Domains
5. Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho
6. Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments
7. Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor
8. Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding
9. Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design
10. Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design
11. Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design
12. Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design
13. Identification of Small-Molecule Inhibitors of FGF23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho
14. Identification of Small-Molecule Inhibitors of FGF23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho
15. Identification of Small-Molecule Inhibitors of FGF23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho
16. Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter
17. Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Structure
18. Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles
19. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
20. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
21. Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap
22. Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
23. Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
24. Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
25. Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
26. Repurposing Therapeutics for the Wuhan Coronavirus nCov-2019: Supercomputer-Based Docking to the Viral S Protein and Human ACE2 Interface
27. Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly
28. Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study
29. A Multifunctional Cosolvent Pair Reveals Molecular Principles of Biomass Deconstruction
30. Biological Membrane Organization and Cellular Signaling
31. Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?
32. Environmental Mercury Chemistry – In Silico
33. Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes
34. Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution
35. Dynamics at a Peptide–TiO2 Anatase (101) Interface
36. Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane
37. Identification and Structure–Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli
38. Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-TolC Multidrug Efflux Pump
39. A Distal Disulfide Bridge in OXA-1 β-Lactamase Stabilizes the Catalytic Center and Alters the Dynamics of the Specificity Determining Ω Loop
40. Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications
41. Relative Binding Affinities of Monolignols to Horseradish Peroxidase
42. Toward Quantitatively Accurate Calculation of the Redox-Associated Acid–Base and Ligand Binding Equilibria of Aquacobalamin
43. Homolytic Cleavage of Both Heme-Bound Hydrogen Peroxide and Hydrogen Sulfide Leads to the Formation of Sulfheme
44. Molecular Driving Forces behind the Tetrahydrofuran–Water Miscibility Gap
45. Mechanical Properties of Nanoscopic Lipid Domains
46. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales
47. Monitoring the Folding Kinetics of a β-Hairpin by Time-Resolved IR Spectroscopy in Silico
48. X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs
49. Hydration Control of the Mechanical and Dynamical Properties of Cellulose
50. Multi-Conformer Ensemble Docking to Difficult Protein Targets
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