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Molecular mechanics

Molecular mechanics uses classical mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated… 
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49 relations
Berendsen thermostatChemical file formatComparison of nucleic acid simulation softwareComputer Atlas of Surface Topology of Proteins

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Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2009
2009
ROBUSTNESS-STRENGTH PERFORMANCE OF HIERARCHICAL ALPHA-HELICAL PROTEIN FILAMENTS
An abundant trait of biological protein materials are hierarchical nanostructures, ranging through atomistic, molecular to… 
Highly Cited
2004
Highly Cited
2004
Defect nucleation in carbon nanotubes under tension and torsion: Stone–Wales transformation
2004
2004
Quantum free energies of the conformers of glycine on an ab initio potential energy surfaceElectronic supplementary information (ESI) available: Calculated harmonic frequencies of the glycine…
The torsional path integral Monte Carlo (TPIMC) technique is used to study the five lowest-energy conformers of glycine. The… 
2003
2003
Application of ion mobility to the gas-phase conformational analysis of polyhedral oligomeric silsesquioxanes (POSS)
Highly Cited
1999
Highly Cited
1999
Gas phase conformations of synthetic polymers: poly (methyl methacrylate) oligomers cationized by sodium ions
1999
1999
Estimation of normal boiling points of hydrocarbons from descriptors of molecular structure
1996
1996
New synthetic receptors based on calix[4]arenes for the selective recognition of ions and neutral molecules
Abstract 
Highly Cited
1994
Highly Cited
1994
An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields
An anisotropic polarizable water model has been constructed using atomic polarizabilities of oxygen and hydrogen and the SPC… 
1993
1993
Structurally reinforced macrocyclic ligands
Abstract 
1992
1992
New stereocontrolled synthesis of isomeric C-branched-β-D nucleosides by intramolecular free-radical cyclization-opening reactions based on temporary silicon connection
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