36 results on '"Burger, Steven K."'
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2. Failures of Embedded Cluster Models For pKa Shifts Dominated by Electrostatic Effects
3. Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase
4. Newton trajectories for finding stationary points on molecular potential energy surfaces
5. The Fast Marching Method for Determining Chemical Reaction Mechanisms in Complex Systems
6. Quasi-Newton parallel geometry optimization methods.
7. Methods for finding transition states on reduced potential energy surfaces.
8. Moving least-squares enhanced Shepard interpolation for the fast marching and string methods.
9. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface.
10. Sequential quadratic programming method for determining the minimum energy path.
11. Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods.
12. A combined explicit-implicit method for high accuracy reaction path integration.
13. Quadratic string method for determining the minimum-energy path based on multiobjective optimization.
14. Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates
15. Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling
16. Efficient parameterization of torsional terms for force fields
17. Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting
18. Efficient optimization of van der Waals parameters from bulk properties
19. Transition State Analysis of Enolpyruvylshikimate 3-Phosphate (EPSP) Synthase (AroA)-Catalyzed EPSP Hydrolysis
20. Transition State Analysis of Acid-Catalyzed Hydrolysis of an Enol Ether, Enolpyruvylshikimate 3-Phosphate (EPSP)
21. Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds
22. Computational Study of the Binding Modes of Caffeine to the Adenosine A2AReceptor
23. Interconversion Study in 1,4-Substituted Six-Membered Cyclohexane-Type Rings. Structure and Dynamics of trans-1,4-Dibromo-1,4-dicyanocyclohexane
24. A parameterized, continuum electrostatic model for predicting protein pKa values
25. Empirical prediction of protein pKavalues with residue mutation
26. Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule
27. Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase
28. Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces
29. Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals
30. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
31. QuantumMechanics/Molecular Mechanics Restrained ElectrostaticPotential Fitting.
32. Transition State Analysis of Acid-Catalyzed Hydrolysis of an Enol Ether, Enolpyruvylshikimate 3-Phosphate (EPSP).
33. Empirical prediction of protein p Kavalues with residue mutation.
34. A parameterized, continuum electrostatic model for predicting protein p K.
35. Empirical prediction of protein pKa values with residue mutation.
36. Quantum mechanics/molecular mechanics strategies for docking pose refinement: distinguishing between binders and decoys in cytochrome C peroxidase.
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