A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry (Q56903586)

https://api.crossref.org/works/10.1080%2F00268970701757875

How well can simulation predict protein folding kinetics and thermodynamics?

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Progress in modeling of protein structures and interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Practical lessons from protein structure prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Ab initio protein structure prediction: progress and prospects.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Designing potential energy functions for protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Introduction to protein folding for physicists

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Electron density redistribution accounts for half the cooperativity of alpha helix formation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Zur Quantentheorie der Molekeln

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Molecular structure calculations without clamping the nuclei.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Force fields for protein simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Quantum Mechanics of Many-Electron Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Optimization by Simulated Annealing

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Theory of protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Polymer principles and protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Protein Folding: A Perspective from Theory and Experiment.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Funnels, pathways, and the energy landscape of protein folding: a synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Spin glasses and the statistical mechanics of protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

New Developments in Molecular Orbital Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

The Molecular Orbital Theory of Chemical Valency. VIII. A Method of Calculating Ionization Potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Peptide models XLV: conformational properties of N-formyl-L-methioninamide and its relevance to methionine in proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Ab initio characterization of building units in peptides and proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Self-Consistent Field Theory for Open Shells of Electronic Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Koopmans' theorem in the ROHF method: canonical form for the Hartree-Fock Hamiltonian

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Atomic Shielding Constants

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Analytic Atomic Wave Functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Transformation between Cartesian and pure spherical harmonic Gaussians

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Explicit factorization of external coordinates in constrained statistical mechanics models

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Molecular integrals Over Gaussian Basis Functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Computation of electron repulsion integrals involving contracted Gaussian basis functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

One- and two-electron integrals over cartesian gaussian functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

A fast algorithm for particle simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Fast assembly of the Coulomb matrix: A quantum chemical tree code

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Fast and accurate Coulomb calculation with Gaussian functions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Orbital formulation for electronic-structure calculations with linear system-size scaling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Linear-scaling implementation of molecular electronic self-consistent field theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Unconstrained minimization approach for electronic computations that scales linearly with system size.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

A hierarchical O(N log N) force-calculation algorithm

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875

Asymptotic neutrality of polyatomic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268970701757875