Sereina Riniker kimiste zvicerane
Riniker, Sereina Z. 1985-
Riniker, Sereina, 1985-....
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
VIAF ID: 1514145856889122920270 (Personal)
Permalink: http://viaf.org/viaf/1514145856889122920270
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Works
| Title | Sources |
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| Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution |
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| Benchmarking Hybrid Atomistic/Coarse-Grained Schemes for Proteins with an Atomistic Water Layer |
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| Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation |
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| Beyond the Rosenfeld Equation: Computation of Vibrational Circular Dichroism Spectra for Anisotropic Solutions |
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| Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software |
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| Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol |
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| Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors. |
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| Connecting dynamic reweighting Algorithms: Derivation of the dynamic reweighting family tree |
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| Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability |
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| Cross-Linked Collagen Triple Helices by Oxime Ligation |
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| Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back |
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| Definition and testing of the GROMOS force-field versions 54A7 and 54B7 |
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| Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations. |
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| Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm |
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| Development of an open-source software for isomer enumeration |
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| Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview. |
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| Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities. |
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| Free enthalpies of replacing water molecules in protein binding pockets |
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| A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set. |
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| Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing. |
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| The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes |
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| The importance of N-methylations for the stability of the β⁶·³-helical conformation of polytheonamide B. |
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| Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences |
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| Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy |
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| Interconversion Rates between Conformational States as Rationale for the Membrane Permeability of Cyclosporines |
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| The key to predicting the stability of protein mutants lies in an accurate description and proper configurational sampling of the folded and denatured states. |
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| Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States |
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| A Lanthipeptide-like N-Terminal Leader Region Guides Peptide Epimerization by Radical SAM Epimerases: Implications for RiPP Evolution |
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| Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks |
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| Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes |
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| Localized and Collective Motions in HET-s(218-289) Fibrils from Combined NMR Relaxation and MD Simulation |
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| Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations |
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| Matched Molecular Series Analysis for ADME Property Prediction |
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| Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system |
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| Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences |
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| A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds |
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| New functionalities in the GROMOS biomolecular simulation software |
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| NMR relaxation in biomolecules over orders of magnitude of magnetic field |
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| Novel Directions in Free Energy Methods and Applications |
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| On developing coarse-grained models for biomolecular simulation: a review |
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| On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces |
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| On the Use of Enveloping Distribution Sampling (EDS) to Compute Free Enthalpy Differences between Different Conformational States of Molecules: Application to 310-, α-, and π-Helices |
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| Open-source platform to benchmark fingerprints for ligand-based virtual screening |
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| Rapid Sampling of Folding Equilibria of β-Peptides in Methanol Using a Supramolecular Solvent Model |
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| Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides |
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| Reaction-field electrostatics in molecular dynamics simulations: development of a conservative scheme compatible with an atomic cutoff |
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| Relaxation par RMN multi-champs dans les biomolécules. |
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| Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: influence on the folding properties of two beta-peptides in methanol |
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| Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules |
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| RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology |
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| Scents and sense: in silico perspectives on olfactory receptors |
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| Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods |
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| Structural Effects of an Atomic-Level Layer of Water Molecules around Proteins Solvated in Supra-Molecular Coarse-Grained Water |
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| Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase |
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| Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes |
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| Temperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observations |
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| Temperature Dependence of the Dielectric Permittivity of Acetic Acid, Propionic Acid and Their Methyl Esters: A Molecular Dynamics Simulation Study |
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| Transition from Academia to Industry and Back |
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| Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge |
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| Using information from historical high-throughput screens to predict active compounds. |
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| Validation of Molecular Simulation: An Overview of Issues |
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| Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria |
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