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Category: Publications

movabletype mt

Publication: The Role of the Active Site Flap in Streptavidin/Biotin Complex Formation

Abstract: Obtaining a detailed description of how active site flap motion affects substrate or ligand binding will advance structure-based drug design (SBDD) efforts on systems…

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April 2, 2018
movabletype mt

Publication: Free-Energy-Based Protein Design: Re-Engineering Cellular Retinoic Acid Binding Protein II Assisted by the Moveable-Type Approach

Abstract: How to fine-tune the binding free energy of a small-molecule to a receptor site by altering the amino acid residue composition is a key…

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February 26, 2018
movabletype mt

Publication: Incorporation of side chain flexibility into protein binding pockets using MTflex

Abstract: The plasticity of active sites plays a significant role in drug recognition and binding, but the accurate incorporation of ‘receptor flexibility’ remains a significant…

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October 15, 2016
movabletype mt

Publication: On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge

Abstract: We review our performance in the SAMPL5 challenge for predicting host–guest binding affinities using the movable type (MT) method. The challenge included three hosts,…

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October 3, 2016
xray

Publication: XModeScore: A novel method for accurate protonation/tautomer state determination using quantum mechanically (QM) driven, macromolecular X-ray crystallographic refinement

Abstract: Gaining an understanding of the protein:ligand complex structure along with the proper protonation and explicit solvent effects can be important in obtaining meaningful results…

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April 1, 2016
movabletype mt

Publication: Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method

Abstract: In this article, we extend the movable type (MT) sampling method to molecular conformational searches (MT-CS) on the free energy surface of the molecule…

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November 10, 2015

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