Dr. Lim, Carmay ’s Lab林小喬 博士 實驗室


My long–term research philosophy/interests are (1) to unravel the underlying physico–chemical principles governing biological processes and use them to guide the design of molecules with potential practical/therapeutic utility, and (2) to develop new methods for studying macromolecular systems. Our current research is focused in the following three areas:

1. Protein Binding and Folding: this involves a systematic study of the individual forces governing protein-cofactor, protein-protein and protein-nucleic acid binding affinity and specificity.

2. Structure-Based Rational Drug Design: our focus is on the structure-based rational design of antibiotics and antibody-based therapeutics.

3. New Algorithms and Theory: we are developing new methods to predict various binding sites and protein interaction partners as well as implicit solvent models for molecular dynamics/docking simulations.

A variety of computational methods are employed including ab initio quantum mechanics methods, molecular dynamics/free energy simulations, continuum dielectric methods, solvation theory, protein docking, homology modeling, and database mining. The above research in bioinformatics, computational biophysics and computational chemistry is at the interface of biology, physics, chemistry, and computer science, thus students will develop interdisciplinary knowledge and skills.



1. 蛋白質辨識:系統性的研究各種關鍵因子在蛋白質-輔因子,蛋白質-蛋白質,及蛋白質-核酸之間如何決定親和力及專一性。

2. 循理性藥物設計:從第1點求得的準則將應用在(a)找出新的藥物標的與(b)引導設計出有用或具治療性質的分子。

3. 新演算法與理論:我們正在發展新的方法來輔助分析巨分子的結構與功能。

我們使用的計算方法包含ab initio量子力學方法、量子力學/分子力學混合技術、分子動力學/自由能模擬、連續介電質方法、溶劑化理論、蛋白質對接、同源性模擬法、資料庫探勘與多變量統計方法。以上在生物資訊、計算物理學與計算化學方面的研究將包括對生物學、物理學、化學與資訊科學的深入探討,因此學生可以發展各學科間的知識與專業技術。

Dr. Lim, Carmay
林小喬 博士

Distinguished Research Fellow

1984, Ph.D. in Chemical Physics, University of Minnesota, Minneapolis 1979, B.S. in Chemistry, Royal Holloway College, London University  
  • TEL(office):+886-2-2652-3031
  • TEL(lab):+886-2-2789-9043 (Room No: N117)
  • FAX:+886-2-2788-7641

  • Computational Biophysics
  • Computational Chemistry
  • Bioinformatics


From quantum-derived principles underlying cysteine reactivity to combating the COVID-19 pandemic
Wiley Interdisciplinary Reviews-Computational Molecular Science, May 25, 2022
PPI-Hotspot DB: Database of Protein-Protein Interaction Hot Spots
Journal of Chemical Information and Modeling, Feb 11, 2022
Influence of solution ionic strength on the stabilities of M20 loop conformations in apo E. coli dihydrofolate reductase
J. Chem. Phys., May 19, 2021