Journal of Applied Crystallography · 1999 · 301 citations · 3 references
Natural SciencesChemistryComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsForce FieldsHydrogen AtomMolecular ModelingMolecular Orbital TheorySolvation ModelingAll-atom ModelingComputational Geometry Of MoleculesComputational Molecular ModelingHydrogen Bond GeometryHydrogen Bonding InteractionsHydrogen Bonding ModelsQuantum Chemical ModelingWater Force Fields
The coordinates of hydroxyl (alcohol, phenol, etc .) and water H atoms can be easily calculated, within acceptable approximation, by combined geometric and force-field calculations on the basis of hydrogen-bonding interactions. To perform this kind of calculation the computer program HYDROGEN has been developed.
3
Hydrogen bonding in biological structures
International Journal of Biochemistry · 1992 · 2.4K citations
<i>Computing in Crystallography</i>
Acta Crystallographica Section B · 1980 · 298 citations
Natural Sciences, Chemistry, Physics +14