Improving macromolecular electrostatics calculations
نویسندگان
چکیده
منابع مشابه
Multipole electrostatics in hydration free energy calculations
Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, we present a systematic investigation on HFE calculations with AMOEBA polarizable force field at various parame...
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• To learn more about actually performing the electrostatics calculation and loading the raw results (e.g., an OpenDX-formatted volumetric map) into, say, a PyMOL session (using PyMOL’s APBS plugin), one can visit http://dx.doi.org/10.1371/journal.pcbi.1000918 and click on “Video S2” – Electrostatics screencast (near the bottom; see ref [4] for more on this). Also, it would be a good idea to vi...
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The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to th...
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ژورنال
عنوان ژورنال: Protein Engineering, Design and Selection
سال: 1999
ISSN: 1741-0134,1741-0126
DOI: 10.1093/protein/12.8.657