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1007篇 您的检索式：期刊名="J Comput Chem"

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	题名	作者	年代	出处	被引量
1	Scalable molecular dynamics with NAMD显示文摘	James C.Phillips RosemaryBraun WeiWang JamesGumbart EmadTajkhorshid ElizabethVilla ChristopheChipot Robert D.Skeel LaxmikantKalé KlausSchulten	2005	J Comput Chem2005，，16：	2
2	Molecular similarity based on novel atom-type electrotopological state indices显示文摘	Kier L B Brown B B	1995	J Chem Inf Comput Sci1995，35，6：	1
3	The electrotopological state: structure information at the atomic level for molecular graphs 显示文摘	Hall L H Mohney B Kier L B	1991	J Chem Inf Comput Sci1991，31，1：	1
4	Electrotopological state indices for atomtypes:a novel combination of electronic,topological andvalence state information显示文摘	Hall LH Kier LB	1995	J Chem Inf Comput Sci1995，35，：	1
5	Charge distribution in the water molecule-A comparison of methods 显示文摘	Martin F Zipse H	2005	J Comput Chem2005，26，：	1
6	Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology显示文摘	Huuskonen J	2000	J Chem lnf Comput Sci2000，40，：	1
7	Combined MEDV-GA-MLR method for QSAR of three panels of steroids,dipeptides and COX-2 inhibitors显示文摘	Liu S Yin C Wang L	2002	J Chem Inf Comput Sci2002，42，：	1
8	The Laplaeian matrix in chemistry显示文摘	TRINAJSTIC N BABIC D NIKOLI S	1994	J Chem Inf Comput Sei1994，34，2：	1
9	Chemometrical classification of ephrinligands and Eph kinases using GRID/CPCA approach 显示文摘	Myshikin E Wang B	2003	J Chem Inf Comput Sci2003，433，：	1
10	Improved grid‐based algorithm for Bader charge allocation显示文摘	EdwardSanville Steven D.Kenny RogerSmith GraemeHenkelman	2007	J Comput Chem2007，，5：	1
11	A new approach to near-infrared spectral data analysis using independent component analysis显示文摘	Chen J Wang X	2001	J Chem Inf Comput Sci2001，41，4：	1
12	Enthalpies of formation of monoderlvatives of hydrocarbons:interaction of polar groups with an alkyl group显示文摘	Exner O BShm S	2004	J Comput Chem2004，25，16：	1
13	Electrotopological state indices for atom types:a novel combination of electronic,topological,and valence state information显示文摘	Kier L B	1995	J Chem Inf Comput Sci1995，35，6：	1
14	Development of a polarizable force field using multiple fluctuating charges per atom显示文摘	ZHAO D X LIU C WANG F F	2010	J Chem Theory Comput2010，6，3：	1
15	Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information显示文摘	Hall L H Kier L B	1995	J Chem Inf Comput Sci1995，35，6：	1
16	Stmcture of the Virus capsid pro- tein VP1 of enterovirus 71 predicted by some homology modeling and molecular docking studies 显示文摘	KEY Y CHEN Y C LINT H	2006	J Comput Chem2006，27，13：	1
17	Molecular similaritybased on novel atom-type electrotopological state indices显示文摘	Hall L H Kier L B Brown B B	1995	J Chem Inf Comput Sci1995，35，：	1
18	Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares(PLS) modeling显示文摘	Lueo JM	1999	J Chem lnf Comput Sci1999，39，：	1
19	Atom pairs as molecular: features in structure activity studies: definition and applications显示文摘	Carhart RE Smith DH Venkataraghavan R	1985	J Chem Inf Comput Sci1985，25，2：	1
20	Validated QSAR prediction of OH tropospheric degradation of VOCs : Splitting into training-test sets and consensus modeling 显示文摘	Gramatica P Pilutti P Papa E	2004	J Chem Inf Comput Sci2004，44，5：	1

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