Advancing beyond the atom‐centered model in additive and nonadditive molecular mechanics
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- Type
- article
- Published
- 1997-10-01
- Cited by
- 79
- References
- 53
- OpenAlex
- https://openalex.org/W2015530654
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:95607519
Keywords
Lone pair, Solvation, Chemistry, Computational chemistry, Statistical mechanics
References
- Ab initio calculations on the structure and nature of the hydrogen bonded complex H2S ⋅⋅⋅ HF
- Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs
- A point-charge representation of nonbonding electron pairs: model derived from the ability of the hydrogen bond to act as a probe of electron density
- Study of global motions in proteins by weighted masses molecular dynamics: Adenylate kinase as a test case
- Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory
- A well-behaved electrostatic potential-based method using charge restraints for deriving atomic char
- Comparison of simple potential functions for simulating liquid water
- A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS
- Heat capacity and glass transition behavior of amorphous ice
- Improved simulation of liquid water by molecular dynamics
- Hybridization displacement charge in molecules and its effects on electrostatic potentials and fields
- An all-atom empirical energy function for the simulation of nucleic acids
- Multicentric charges for the accurate representation of electrostatic interactions in force-field calculations for small molecules
- Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state
- Classical electrostatics in biology and chemistry.
- A ROBUST ALGORITHM TO LOCATE AUTOMATICALLY ALL TYPES OF CRITICAL-POINTS IN THE CHARGE-DENSITY AND ITS LAPLACIAN
- New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects
- Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation
- A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES
- The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.
Cited by
- Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals
- Halogen Bonding in Supramolecular Chemistry.
- New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations
- Molecular mechanical perspective on halogen bonding
- Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges
- Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: comparisons with IR and vibrational circular dichroism spectra.
- Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
- Classical Electrostatics for Biomolecular Simulations
- A potential from quantum chemistry for thermodynamic property predictions for methanethiol.
- Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.
- Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.
- Extension of the AMBER force field to cyclic α,α dialkylated peptides.
- Peter Andrew Kollman
- Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development
- Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions
- The R.E.D. Tools: Advances in RESP and ESP charge derivation and force field library building
- Matching of additive and polarizable force fields for multiscale condensed phase simulations
- Structural Dynamics in a "Breathing" Metal-Organic Framework Studied by Electron Paramagnetic Resonance of Nitroxide Spin Probes.
- Molecular mechanical study of halogen bonding in drug discovery
- A Comparative Study of Two Different Force Fields on Structural and Thermodynamics Character of H1 Peptide via Molecular Dynamics Simulations
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