Pages that link to "Q46611601"
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The following pages link to A new GROMOS force field for hexopyranose-based carbohydrates (Q46611601):
Displaying 50 items.
- Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water (Q24684985) (← links)
- Inter-domain communication mechanisms in an ABC importer: a molecular dynamics study of the MalFGK2E complex (Q27333190) (← links)
- Molecular mechanism of cyclodextrin mediated cholesterol extraction (Q27333699) (← links)
- Molecular simulations of carbohydrates and protein-carbohydrate interactions: motivation, issues and prospects (Q27686945) (← links)
- Molecular dynamics simulations of the native and partially folded states of ubiquitin: influence of methanol cosolvent, pH, and temperature on the protein structure and dynamics. (Q30361948) (← links)
- Metal Ion Modeling Using Classical Mechanics (Q30363020) (← links)
- Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins (Q30590273) (← links)
- Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments (Q30760283) (← links)
- CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides (Q30960274) (← links)
- Validation of the 53A6 GROMOS force field (Q30986204) (← links)
- On the decrease in lateral mobility of phospholipids by sugars (Q33265310) (← links)
- CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol (Q33531677) (← links)
- CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses (Q33531681) (← links)
- The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces (Q33638338) (← links)
- Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator (Q34084670) (← links)
- CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling. (Q34085563) (← links)
- Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole–quadrupole–octupole water model (Q34286503) (← links)
- 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 (Q34287081) (← links)
- Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations. (Q34359877) (← links)
- Conformational and dynamical properties of disaccharides in water: a molecular dynamics study (Q34646721) (← links)
- Pyranose dehydrogenase ligand promiscuity: a generalized approach to simulate monosaccharide solvation, binding, and product formation (Q34679588) (← links)
- Carbohydrate force fields (Q34730263) (← links)
- Molecular dynamics simulations of glycoproteins using CHARMM. (Q35957416) (← links)
- Effect of trehalose on a phospholipid membrane under mechanical stress. (Q36908321) (← links)
- Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir (Q37159181) (← links)
- Computational studies of the role of glycopyranosyl oxacarbenium ions in glycobiology and glycochemistry (Q37510057) (← links)
- Computational glycoscience: characterizing the spatial and temporal properties of glycans and glycan-protein complexes (Q37606374) (← links)
- Residue-centric modeling and design of saccharide and glycoconjugate structures (Q38289968) (← links)
- Ganglioside-Lipid and Ganglioside-Protein Interactions Revealed by Coarse-Grained and Atomistic Molecular Dynamics Simulations (Q38290275) (← links)
- Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives (Q38658585) (← links)
- Conformational flexibility of N-glycans in solution studied by REMD simulations (Q39310568) (← links)
- Why are some cyano-based ionic liquids better glucose solvents than water? (Q39648015) (← links)
- Stability and membrane orientation of the fukutin transmembrane domain: a combined multiscale molecular dynamics and circular dichroism study (Q41296831) (← links)
- Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations (Q41894330) (← links)
- Towards automated binding affinity prediction using an iterative linear interaction energy approach (Q41902016) (← links)
- CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates (Q42105857) (← links)
- CYP 2D6 binding affinity predictions using multiple ligand and protein conformations (Q42769468) (← links)
- Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation (Q42910974) (← links)
- Molecular basis for polyol-induced protein stability revealed by molecular dynamics simulations (Q43021508) (← links)
- Computational microscopy of cyclodextrin mediated cholesterol extraction from lipid model membranes (Q43116848) (← links)
- Residual structure in a peptide fragment of the outer membrane protein X under denaturing conditions: a molecular dynamics study (Q43122417) (← links)
- Molecular basis of calcium binding by polyguluronate chains. Revising the egg‐box model (Q45730261) (← links)
- On the calculation of puckering free energy surfaces. (Q45967368) (← links)
- Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations (Q46848480) (← links)
- Force field evaluation for biomolecular simulation: free enthalpies of solvation of polar and apolar compounds in various solvents (Q46973827) (← links)
- A molecular dynamics study of conformations of beta-cyclodextrin and its eight derivatives in four different solvents. (Q47911443) (← links)
- Conformational stability of the epidermal growth factor (EGF) receptor as influenced by glycosylation, dimerization and EGF hormone binding. (Q48117891) (← links)
- From dimers to collective dipoles: Structure and dynamics of methanol/ethanol partition by narrow carbon nanotubes. (Q48520852) (← links)
- On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations (Q48544964) (← links)
- Poroelastic model for adsorption-induced deformation of biopolymers obtained from molecular simulations. (Q50852799) (← links)