基本信息
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职业迁徙
个人简介
Specific Clinical/Research Interest:
Computer simulation of aqueous systems; methodology and biomolecular applications
Summary of Research Studies:
Research in my laboratory centers on developing computational techniques for the modeling and understanding of complex molecular systems such as proteins and nucleic acids in their aqueous environments. The methods developed are applied to problems of interest in structural biology. Methodological developments focus on novel techniques to calculate free energy from computer simulations, on extending the range of applicability of grand-canonical ensemble simulations, on enhancing Monte Carlo sampling algorithms and on developing novel approaches to the analysis and visualization of macromolecular structures and computer simulation results. These techniques are applied to the calculation of the solvent contribution to conformational free energy differences between various conformation of polypeptides, drug candidates; probing ionic solvation; modeling lipid bilayers. In addition, ligand-protein interactions are studied by docking tecniques and by molecular dynamics. Recent work showed that grand-canonical ensemble simulations can be used to predict sites for derivatizing a ligand in order to enhance its binding affinity.
研究兴趣
论文共 209 篇作者统计合作学者相似作者
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Journal of molecular graphics & modelling (2024): 108725-108725
Michael J. Capper, Sen Yang, Stone AC,Sezen Vatansever,Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
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0
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Handbook of Epigeneticspp.201-213, (2023)
引用1浏览0引用
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0
Michael J. Capper, Sen Yang, Stone AC, Sezen Vatansever, Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
引用0浏览0引用
0
0
Michael J. Capper, Shifan Yang, Alexander C. Stone,Sezen Vatansever,Gregory Zilberg,Yamuna Kalyani Mathiharan, Raul Habib,Keino Hutchinson, Yihan Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
biorxiv(2023)
Michael J. Capper, Sen Yang, Stone AC,Sezen Vatansever,Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
引用0浏览0引用
0
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Michael J. Capper, Sen Yang, Stone AC,Sezen Vatansever,Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
引用0浏览0引用
0
0
Michael J. Capper, Sen Yang, Stone AC, Sezen Vatansever, Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
引用0浏览0引用
0
0
Michael J. Capper, Sen Yang, Stone AC,Sezen Vatansever,Gregory Zilberg, Mathiharan YK, R Habib,Keino Hutchinson, Yi Zhao,Avner Schlessinger,Mihaly Mezei,Roman Osman,
EMPIAR dataset (2023)
Endocrinologyno. 11 (2023)
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