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Computational biophysical chemistry,
Computer - aided drug design
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sun@ntnu.edu.tw
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¾Ç¸g¾ú¡G¡@¡@¡@¡@¡@¡@¡@¡@¡@¡@¡@¡@
°ê¥ß¥xÆW¤j¾Ç¤Æ¾Ç¨t(¾Ç¤h) B.S. in Chemistry,
National Taiwan University, 1987
¬ü°ê»«¤iªk¥§¨È¤j¾Ç¤Æ¾Ç¬ã¨s©Ò(³Õ¤h) Ph.D. in
Chemistry, Univ. of Pennsylvania, 1994
¬ü°ê¥[¦{¤j¾Çª÷¤s¤À®ÕÃIJz¤Æ¾Ç¨t(³Õ¤h«á¬ã¨sû) Postdoc,
Univ. of California, San Francisco, 1994~1996
°ê¥ß¥xÆW®v½d¤j¾Ç¤Æ¾Ç¨t °Æ±Ð±ÂAssociate Professor, National Taiwan Normal
Univ., 1996~2000
°ê¥ß¥xÆW®v½d¤j¾Ç¤Æ¾Ç¨t ±Ð±ÂProfessor, National Taiwan Normal Univ., 2000- ¨´¤µ
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- ¹q¸£»²§UÃĪ«³]p¡G¤À¤l°Ê¤O¾Ç¼ÒÀÀ¡BDocking¡B¨t²Î¥Íª«¾Ç¤èªk¡BQSAR¡C
- Àù¯gÃĪ«¡B¯«¸g°h¤Æ©Ê¯e¯fÃĪ«¬ãµo¡C
- ³J¥Õ½è¼ÒÀÀ¡GÐ`肽Áä§éÅ|¡A³J¥Õ½è»E¶°¡C
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Research Interests¡G
- Computer
- aided drug design : molecular dynamics simulation, Docking, Systems
biology, QSAR methods,.
- Diseases
targeted : cancer, neurodegenerative diseases.
- Protein
simulation : peptide folding, protein aggregation.
¡@
¥NªíµÛ§@¡G
A.
Publications: ´Á¥Z½×¤å
Biophysical chemistry
- Chih-Hsin Lin, Yu-Shao Hsieh, Yih-Ru Wu, Chia-Jen Hsu,
Hsuan-Chiang Chen, Hsiu Mei Hsieh-Li, Ming-Tsan Su, Ying-Chieh Sun*,
Guan-Chiun Lee*, Guey-Jen Lee-Chen*, "Identifying GSK-3<beta>
kinase inhibitors of Alzheimer's disease: Virtual screening, enzyme, and
cell assays", European Journal of Pharmaceutical Sciences (accepted 2016)
- Ying-Chieh Sun, Wen-Chi Hsu, Chia-Jen Hsu, Chia-Ming Chang,
Kai-Hsiang Cheng, "Investigation of differences in the Binding
Affinity Differences in Ligands with un-Tagged and Tagged p38 Kinase Using
Thermodynamic Integration MD Simulation" J. Mol. Model., 21, 283
(2015).
- Hsing-Chou Lee; Wen-Chi Hsu; An-Lun Liu; Chia-Jen Hsu;
Ying-Chieh Sun, ¡§Using Thermodynamic Integration MD Simulation to Compute
Relative Protein-Ligand Binding Free Energy of a GSK3ß Kinase Inhibitor
and its Analogs¡¨, J. Mol. Graphics & Model. 51,37-49, (2014)
- Kuan-Wei Wu, Po-Chin Chen, Jun Wang, Ying-Chieh Sun, "Computation
of Relative Binding Free Energy for an Inhibitor and its Analogs Binding
with Erk Kinase Using Thermodynamic Integration MD Simulation",
J. Comput. Aided Mol. Des. 26, 1159-1169 (2012). DOI
10.1007/s10822-012-9606-6
- Xu-Nan Tang, Cheng-Wei Lo, Yu-Chung Chuang, Chao-Tung Chen, Ying-Chieh Sun,
Yi-Ren Hong, and Chia-Ning Yang, ¡§Prediction of the
binding mode between GSK3b and a peptide derived from GSKIP
using molecular dynamics simulation¡¨, Biopolymers, (accepted).
¡P
Jia-Yang
Chen, Sin-Ming Huang, Yen-An Tang, Hsueh-Fen Juan, Li-Wha Wu, Ying-Chieh Sun, Szu-Chi
Wang, Kuan-Wei Wu, Gopula Balraj, Tzu-Tin Chang, Wen-Shan Li, Hung-Chi Cheng,
and Yi-Ching Wang,
"A novel sialyltransferase inhibitor suppresses
FAK/paxillin and angiogenesis signaling and cancer metastasis¡¨, Cancer
Research, 71, 473-483 (2011).
- Ying-Chieh Sun, ¡§Examination of Effects of
GSK3bƒn
Phosphorylation, b-catenin
Phosphorylation, and b-catenin
Degradation in Kinetics of Wnt Signaling Pathway Using Computational
Method¡¨ Theore. Biol. Med. Modelling, 6: 13
(2009).
- InLin Chiu and Ying-Chieh Sun,
¡§Calculation of Binding Affinity for Colchicine Analogues Binding with
Tubulin Using MD/MM-PBSA Method¡¨ (in preparation)
- Cheng-Chang Hsu, Shih-Hong Wang,
Hsing-Pang Hsieh, and Ying-Chieh Sun ¡§Comparative Molecular Field
Analysis of Anti-tubulin Agents with Indole Ring Binding at the Colchicine
Binding Site¡¨, J. Theore. Comput. Chem. 9, 279-291 (2010).
- Shu-Ping
Lin, Kun-Chang Tseng, Ming-Chou Lin, Chii-Dong Chen, Chia-Chang Tsai,
Shu-Han Yu, Ying-Chieh Sun, Tsung-Wu Lin, Chien-Yuan Pan, and Yit-Tsong
Chen, ¡§A
Reversible Surface Functionalized Nanowire Transistor to Study
Protein-Protein Interactions" Nano Today, 4, 235-243 (2009).
¡P
Wen-Hung
Wang, Yi-Ching Wang, and Ying-Chieh Sun, ¡¥A 3D-QSAR study of Celebrex-based
PDK1 Inhibitors Using CoMFA Method¡¦ J. Chin. Chem. Soc. 56, 59-64 (2009).
¡P
Yi-Hung
Tan, Kung-Hsueh Lee, Topp Lin , Ying-Chieh Sun , Hsueh-Fen Juan, Yi-Ching Wang
, ¡¥Cytotoxicity
and Proteomics Analyses of OSU03013 in Lung Cancer¡¦, Clinical Cancer Research, 14, 1823-1830 (2008).
¡P
C.C.
Chen, Chung-Cheng Wei , Ying-chieh Sun and Chi-Ming Chen , ''Packing of
Transmembrane Helices in Bacteriorhodopsin Folding: Structure and
Thermodynamics¡¦, Journal of Structural Biology, 162, 237-247 (2008)
¡P
Wei-Zhou
Wang, Topp Lin , and Ying-Chieh Sun , ¡¥Examination of the Folding of a Short
Alanine-Based Helical Peptide with Salt Bridges Using Molecular Dynamics
Simulation¡¦ J. Phys. Chem. B, 111, 3508-3514, (2007).
¡P
Yi-Len
Tsai, Hwung-Wen Chen , Topp Lin , WeiZhou Wang , and Ying-Chieh Sun ¡¥Molecular
Dynamics Simulation of Folding of a Short Helical Toxin Peptide¡¦ J. Theore.
Comput. Chem. 6, 213-221 (2007).
¡P
Chung-Cheng
Wei, Ming-Hsun Ho, Wen-Hung Wang, and Ying-Chieh Sun ¡¥Molecular Dynamics
Simulation of Folding of a Short Helical Peptide with Many Charged Residues¡¦,
J. Phys. Chem. B, 109, 19980-19986, (2005). SCI.
¡P
Ying-Chieh
Sun,
Shu-Fen Yang, I-Lun Hwang,and Tzu-Hsien Wu, 1999 `A 500 ps Molecular dynamics
simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution:
correlation with NMR and X-ray crystallography data¡¥ J. Comput. Chem.,
20, 546-562. SCI.
¡P
Ying-Chieh
Sun,
David L. Veenstra, and Peter A.Kollman,1996¡¨Free
energy calculations of the mutation of the ILE96->ALA in barnase:
contributions to the difference in stability`` Protein
Engineering,9.273-281. SCI.
¡@
Examination of reactions using QC methods
¡P
Chai
Ling Fan, Wei-Der Lee, Nai-Wei Teng, Ying-Chieh Sun and Kwunmin Chen, ' Asymmetric
Epoxidation of Camphor N-Enoylpyrazolidinones with Methyl(trifluoromethyl)dioxirane
and Urea Hydrogen Peroxide Complex: Reversal of Stereoselectivity ' J. Org.
Chem. 68, 9816, (2003). SCI.
¡P
Ying-Chieh
Sun,
I-Ting Wang, Thanh Lam Nguyen, Hsiu-Feng Lu, Xueming Yang, and Alexander M.
Mebel ¡¥A Combined Quantum Chemistry and RRKM Calculation Predicts the O(1D) +
C2H6 Reaction Can Produce Water Molecule in Collision-free Crossed Molecular
Beam Environment", J. Phys. Chem. A 107, 6986-6994 (2003). SCI.
¡P
Pei-Fang
Wu, I-Ting Wang, Hsiu-Feng Lu, Ching-Fa Yao, and Ying-Chieh Sun, ¡¥A
Theoretical Study of Face Selectivity in the Michael Addition of a Grignard
Reagent with 5-substituted-2-dicyanomethyleneadamantanes¡¦, J. Chin. Chem. Soc.
(special issue) 50, 545 (2003). SCI.
¡P
Hsiu-Feng
Lu and Ying-Chieh Sun,
¡¥Calculated Energies of Adsorption of Non-hydrocarbon Species on Diamond
H/C(111) Surface and the Abstraction Energies of these Species Abstracted by
Hydrogen Atoms Using ab initio Calculation¡¦ Diamond and Related Materials, 11,
1560 (2002) . SCI.
¡P
Man-kit
Leung, Ashis B. Mandal, Chih-Chieh Wang, Gene-Hsiang Lee, Shie-Ming Peng,
Hsing-Ling Cheng, Guor-Rong Her, Ito Chao,, Hsiu-feng Lu, Ying-Chieh Sun, Mei-Ying
Shiao, and Pi-Tai Chou, ¡¥Self-complementarity of oligo-a-aminopyridines: a new
class of hydrogen-bonded ladders¡¦, J. Am. Chem. Soc., 124, 4287 (2002), . SCI.
¡P
Hsiu-Feng
Lu and Ying-Chieh Sun,
¡¥Calculation of Hydrogen Abstraction Reaction on Hydrogen-covered H/C(111)
Diamond Surface Abstracted by Non-Hydrocarbon Species¡¦, Surf. Sci. 494 L787-L792 (2001). SCI.
¡@
Vibrational energy relaxation MD simulation, path integral MC simulation,
first-principle quantum-mechanical MD simulation
¡P
Jeng-Han
Wang, M. C. Lin,
Ying-Chieh Sun, ' Reactions of Hydrazoic Acid on TiO2
Nanoparticles: An Experimental and Computational Study'. J. Phys. Chem.
B, 109, 5133-5142 (2005).
¡P
Ming-Hsun
Ho and Ying-Chieh
Sun, ¡¥Molecular Dynamics Simulation of Hydrogen-covered Si(100):H-2x1 surface:
Calculation of Vibrational Energy Relaxation Rates of Hydrogen Stretching
Modes¡¦, Surf. Sci., 516, L540-L546 (2002). SCI.
¡P
Sho-Ching
Hong, Ming-Shun Ho, Hsiu-Feng Lu, and Ying-Chieh Sun, 2000, `Calculated lifetime of the
first (v=1) Ge-H stretching excited state on hydrogen-covered H/Ge(111)
germanium surface¡¦, J. Chin. Chem. Soc., 47, 881-886. SCI.
¡P
Ying-Chieh
Sun,
Hsiu-Feng Lu, and Ming-Shun Ho, 2000,`Molecular dynamics simulation of hydrogen
isotope-terminated silicon (111) and (110) surfaces: calculation of vibrational
energy relaxation rates of hydrogen isotope stretching modes¡¦, Chem. Phys.
Lett., 318, 7-14. SCI.
¡P
Hsiu-Feng
Lu, Ming-Shun Ho, Sho-Ching Hong, Ai-Hsin Liu, Pei-Fang Wu, and Ying-Chieh Sun, 1998
¡¥Determination of vibrational energy relaxation rates of C-H,D,T stretching
modes on hydrogen, deuterium, and tritium-terminated H,D,T/C(111) and
H,D,T/C(110) surfaces using molecular dynamics simulation: thermal effect¡¦ J.
Chem. Phys., 109,6898-6904. SCI.
¡P
Ying-Chieh
Sun
and Jiunn-Ming Chen, 1997 ¡¥ Calculations of vibrational energy relaxation rates
of C-H,D,T stretching modes on hydrogen, deuterium, and tritium-terminated
H,D,T/C(111)lxl surface¡¦ J. Phys. Chem.,101, 7082-7086. SCI.
¡P
Ying-Chieh
Sun,
Huadong Gai and Gregory A.Voth,1995¡¨Vibrational
energy relaxation dynamics of Si-H stretching modes on stepped H/Si(lll)lxl
surface¡¨Chem.Phys.,200,357-368, SCI.
¡P
Ying-Chieh
Sun,
Huadong Gai and Gregory A.Voth,1994¡¨Vibrational
energy relaxation dynamics of C-H stretching modes on the hydrogen-terminated
H/C(111)lxl surface¡¨J. Chem. Phys.,100,3247-3251, SCI.
¡P
Ying-Chieh
Sun
and Gregory A. Voth, 1993 ¡¨Path
integral calculation of hydrogen diffusion rates on metal surfaces¡¨J. Chem.
Phys., 98, 7451-7458, SCI.
¡@
B.
Conference papers/¬ã°Q·|½×¤å
Jeng-Chiy Yian, Yu-Ming Lee,
Tzu-Hsien Wu, and Ying-chieh
Sun*, `Thermal molecular dynamics simulations of cardiotoxin III
from Taiwan cobra venom in solution¡¦, an invited
article contributed to the Third Tohwa University International Conference
on Statistical Physics, Am. Inst. Phys. Conference Proceedings, invited
speaker, Tohwa University,
Japan, Nov. 1999.
¡@
C.
Others
§d«º¼_¡B§õ¨|»Ê¡Bµ{ÄR±ö¡B®]^³Ç*, '³J¥Õ½è¤§¤À¤l¼ÒÀÀ("Protein simulation")', ª«²zÂù¤ë¥Z(Physics
Bimonthly)¡]ÁܽZ(invited article)¡ATaipei,
Taiwan, (¤Ü¤G¨÷¤T´Á¡^2000¦~6¤ë, June (2000).