43 results on '"Bussi, Giovanni"'
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2. Molecular Dynamics Simulations with Grand-Canonical Reweighting Suggest Cooperativity Effects in RNA Structure Probing Experiments.
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3. Atomistic Picture of Opening–Closing Dynamics of DNA Holliday Junction Obtained by Molecular Simulations.
4. Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
5. Exploration, Representation, and Rationalization of the Conformational Phase Space of N‑Glycans.
6. Molecular Simulations Matching Denaturation Experiments for N6‑Methyladenosine.
7. Free-energy landscape for [beta]hairpin folding from combined parallel tempering and metadynamics
8. Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force Field.
9. Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications.
10. Atomistic details of chymotrypsin conformational changes upon adsorption on silica
11. Conformational Ensembles of Noncoding Elements in the SARS-CoV‑2 Genome from Molecular Dynamics Simulations.
12. Ensemble of transition state structures for the cis-trans isomerization of N-methylacetamide
13. Trans?cis switching mechanisms in proline analogues and their relevance for the gating of the 5-[HT.sub.3] receptor
14. Fitting Corrections to an RNA Force Field Using Experimental Data.
15. Improving the Performance of the Amber RNA Force Field by Tuning the Hydrogen-Bonding Interactions.
16. RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.
17. RNA Unwinding from Reweighted Pulling Simulations
18. Bowl Inversion of Surface-Adsorbed Sumanene.
19. Structural Role of Uracil DNA Glycosylase for theRecognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations.
20. Role of the Subunit Interactionsin the ConformationalTransitions in Adult Human Hemoglobin: An Explicit Solvent MolecularDynamics Study.
21. Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics.
22. Molecular Simulations to Investigate the Impact of N6-Methylation in RNA Recognition: Improving Accuracy and Precision of Binding Free Energy Prediction.
23. Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal Nucleotides.
24. Correction to "Improving the Performance of the Amber RNA Force Field by Tuning the Hydrogen-Bonding Interactions".
25. Determination of Structural Ensembles of Proteins: Restraining vs Reweighting.
26. Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica.
27. Correction to "Free Energy Landscape of GAGA and UUCG RNA Tetraloops".
28. Molecular Dynamics Simulations Reveal an Interplay between SHAPE Reagent Binding and RNA Flexibility.
29. Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations.
30. Predicting the Kinetics of RNA Oligonucleotides Using Markov State Models.
31. Combining Simulations and Solution Experiments as a Paradigm for RNA Force Field Refinement.
32. Free Energy Landscape of GAGA and UUCG RNA Tetraloops.
33. Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies.
34. Empirical Corrections to the Amber RNA Force Field with Target Metadynamics.
35. Correction to Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering.
36. Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering.
37. Accurate multiple time step in biased molecular simulations.
38. Structural role of uracil DNA glycosylase for the recognition of uracil in DNA duplexes. Clues from atomistic simulations.
39. RNA/Peptide Binding Driven by Electrostatics-Insight from Bidirectional Pulling Simulations.
40. Role of the subunit interactions in the conformational transitions in adult human hemoglobin: an explicit solvent molecular dynamics study.
41. Metadynamics with Adaptive Gaussians.
42. RNA unwinding from reweighted pulling simulations.
43. Trans-cis switching mechanisms in proline analogues and their relevance for the gating of the 5-HT3 receptor.
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