Works matching IS 1432881X AND DT 2003 AND VI 109 AND IP 3
Results: 9
Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001).
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 99, doi. 10.1007/s00214-002-0414-2
- By:
- Publication type:
- Article
NMR chemical shifts in the low–pH form of a-chymotrypsin. A QM/MM and ONIOM–NMR study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 100, doi. 10.1007/s00214-002-0415-1
- By:
- Publication type:
- Article
Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 149, doi. 10.1007/s00214-002-0422-2
- By:
- Publication type:
- Article
Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 108, doi. 10.1007/s00214-002-0416-0
- By:
- Publication type:
- Article
Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 133, doi. 10.1007/s00214-002-0419-x
- By:
- Publication type:
- Article
A charge-scaling method to treat solvent in QM/MM simulations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 118, doi. 10.1007/s00214-002-0417-z
- By:
- Publication type:
- Article
Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 160, doi. 10.1007/s00214-002-0424-0
- By:
- Publication type:
- Article
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 140, doi. 10.1007/s00214-002-0421-3
- By:
- Publication type:
- Article
Investigation of the S<sub>0</sub>⟶S<sub>1</sub> excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 125, doi. 10.1007/s00214-002-0418-y
- By:
- Publication type:
- Article