Rapid non-empirical approaches for estimating relative binding free energies

• Autorzy: Mark A. E. , Xu Y. , Liu H. , Van Gunsteren W.F.
• Języki publikacji: EN

Abstrakty

EN

Rapid non-empirical methods for estimating binding free energies are reviewed. A novel approach based on the application of the free energy perturbation formula to a biased ensemble is presented. Preliminary results demonstrating the applicability of this approach in protein systems are shown and the potential of this method in structure-based drug design is discussed.

Słowa kluczowe

EN

drug design; binding constant; free energy; molecular dynamics

• Wydawca: -
• Czasopismo: Acta Biochimica Polonica
• Rocznik: 1995
• Tom: 42
• Numer: 4
• Opis fizyczny: p.525-535,fig.

Twórcy

autor

Mark A. E.

• Eidgenossische Technische Hochschule, ETH-Zentrum, CH 8092 Switzerland

autor

Xu Y.

autor

Liu H.

autor

Van Gunsteren W.F.

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