Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation (Q57397747)

QM/MM methods for biomolecular systems

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions

21 January 2018

1 reference

Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks

21 January 2018

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Exploring, refining, and validating the paradynamics QM/MM sampling

21 January 2018

1 reference

Combinedab initioand Free Energy Calculations To Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous Solution

21 January 2018

1 reference

Elucidating the nature of enzyme catalysis utilizing a new twist on an old methodology: quantum mechanical-free energy calculations on chemical reactions in enzymes and in aqueous solution

21 January 2018

1 reference

QM−FE and Molecular Dynamics Calculations on CatecholO-Methyltransferase: Free Energy of Activation in the Enzyme and in Aqueous Solution and Regioselectivity of the Enzyme-Catalyzed Reaction

21 January 2018

1 reference

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.

21 January 2018

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Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations

21 January 2018

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Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

21 January 2018

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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

21 January 2018

1 reference

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

21 January 2018

1 reference

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

RI-MP2: first derivatives and global consistency

21 January 2018

1 reference

DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

21 January 2018

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

Equation of State Calculations by Fast Computing Machines

21 January 2018

1 reference

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

21 January 2018

1 reference

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

21 January 2018

1 reference

CHARMM: the biomolecular simulation program

21 January 2018

1 reference

Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

1 reference

A microiterative intrinsic reaction coordinate method for large QM/MM systems

21 January 2018

1 reference

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

21 January 2018

1 reference