Enhanced photocatalytic properties of titania―graphene nanocomposites: a density functional theory studyWEI GENG; HUANXIANG LIU; XIAOJUN YAO et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 16, pp 6025-6033, issn 1463-9076, 9 p.Article

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase InhibitorsYING YANG; JIN QIN; HUANXIANG LIU et al.Journal of chemical information and modeling. 2011, Vol 51, Num 3, pp 680-692, issn 1549-9596, 13 p.Article

Quantitative Structure-Retention Relationship Models for the Prediction of the Reversed-Phase HPLC Gradient Retention Based on the Heuristic Method and Support Vector MachineHONGYING DU; JIE WANG; XIAOJUN YAO et al.Journal of chromatographic science. 2009, Vol 47, Num 5, pp 396-404, issn 0021-9665, 9 p.Article

Using classification structure pharmacokinetic relationship (SCPR) method to predict drug bioavailability based on grid-search support vector machineJIE WANG; HONGYING DU; XIAOJUN YAO et al.Analytica chimica acta. 2007, Vol 601, Num 2, pp 156-163, issn 0003-2670, 8 p.Article

Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598WEIWEI XUE; PINGZU JIAO; HUANXIANG LIU et al.Antiviral research. 2014, Vol 104, pp 40-51, issn 0166-3542, 12 p.Article

Influence of Interface Structure on the Properties of ZnO/Graphene Composites: A Theoretical Study by Density Functional Theory CalculationsWEI GENG; XUEFEI ZHAO; HUANXIANG LIU et al.Journal of physical chemistry. C. 2013, Vol 117, Num 20, pp 10536-10544, issn 1932-7447, 9 p.Article

QSPR modeling of nonionic surfactant cloud points: An updateYUEYING REN; BAOWEI ZHAO; QING CHANG et al.Journal of colloid and interface science. 2011, Vol 358, Num 1, pp 202-207, issn 0021-9797, 6 p.Article

An accurate QSRR model for the prediction of the GC×GC-TOFMS retention time of polychlorinated biphenyl (PCB) congenersYUEYING REN; HUANXIANG LIU; XIAOJUN YAO et al.Analytical and bioanalytical chemistry. 2007, Vol 388, Num 1, pp 165-172, 8 p.Article

Prediction of ozone tropospheric degradation rate constants by projection pursuit regressionYUEYING REN; HUANXIANG LIU; XIAOJUN YAO et al.Analytica chimica acta. 2007, Vol 589, Num 1, pp 150-158, issn 0003-2670, 9 p.Article

Three-dimensional topographic index applied to the prediction of acyclic C₅-C₈ alkenes Kováts retention indices on polydimethylsiloxane and squalane columnsYUEYING REN; HUANXIANG LIU; XIAOJUN YAO et al.Journal of chromatography. 2007, Vol 1155, Num 1, pp 105-111, issn 0021-9673, 7 p.Article

Binding studies of phloridzin with human serum albumin and its effect on the conformation of proteinYUANYUAN YUE; JIANMING LIU; JING FAN et al.Journal of pharmaceutical and biomedical analysis. 2011, Vol 56, Num 2, pp 336-342, issn 0731-7085, 7 p.Article

Quantitative Structure-Retention Relationship study of the constituents of saffron aroma in SPME-GC-MS based on the Projection Pursuit Regression methodHONGYING DU; JIE WANG; ZHIDE HU et al.Talanta (Oxford). 2008, Vol 77, Num 1, pp 360-365, issn 0039-9140, 6 p.Article

Effect of imidazole derivatives in triphenylamine-based organic dyes for dye-sensitized solar cellsLINLEI ZHOU; CHUNYANG JIA; ZHONGQUAN WAN et al.Organic electronics (Print). 2013, Vol 14, Num 7, pp 1755-1762, issn 1566-1199, 8 p.Article

Volume calculation and analysis of the changes in moraine-dammed lakes in the north Himalaya: a case study of Longbasaba lakeXIAOJUN YAO; SHIYIN LIU; MEIPING SUN et al.Journal of Glaciology. 2012, Vol 58, Num 210, pp 753-760, issn 0022-1430, 8 p.Article

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculationDABO PAN; HUIJUN SUN; YULIN SHEN et al.Antiviral research. 2011, Vol 92, Num 3, pp 424-433, issn 0166-3542, 10 p.Article

Study of the Interaction of Aglycon of Daunorubicin with Human Serum Albumin by Spectroscopy and ModelingFENGLING CUI; LIXIA QIN; GUISHENG ZHANG et al.Macromolecular bioscience (Print). 2008, Vol 8, Num 12, pp 1079-1089, issn 1616-5187, 11 p.Article

Prediction of gas-phase reduced ion mobility constants (K₀) based on the multiple linear regression and projection pursuit regressionHUANXIANG LIU; XIAOJUN YAO; MANCANG LIU et al.Talanta (Oxford). 2007, Vol 71, Num 1, pp 258-263, issn 0039-9140, 6 p.Article

Study on adsorption behavior of volatile and semivolatile organic vapors to air-dry soils based on QSPR methodsHUANXIANG LIU; XIAOJUN YAO; MANCANG LIU et al.Environmental pollution (1987). 2007, Vol 147, Num 1, pp 41-49, issn 0269-7491, 9 p.Article

Prediction of retention in micellar electrokinetic chromatography based on molecular structural descriptors by using the heuristic methodHUANXIANG LIU; XIAOJUN YAO; MANCANG LIU et al.Analytica chimica acta. 2006, Vol 558, Num 1-2, pp 86-93, issn 0003-2670, 8 p.Article

Novel approaches to predict the retention of histidine-containing peptides in immobilized metal-affinity chromatographyHONGYING DU; XIAOYUN ZHANG; JIE WANG et al.Proteomics (Weinheim. Print). 2008, Vol 8, Num 11, pp 2185-2195, issn 1615-9853, 11 p.Article

Prediction of T-cell epitopes based on least squares support vector machines and amino acid propertiesSHUYAN LI; XIAOJUN YAO; HUANXIANG LIU et al.Analytica chimica acta. 2007, Vol 584, Num 1, pp 37-42, issn 0003-2670, 6 p.Article

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435WEIWEI XUE; DABO PAN; YING YANG et al.Antiviral research. 2012, Vol 93, Num 1, pp 126-137, issn 0166-3542, 12 p.Article

Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysisJIN QIN; BEILEI LEI; LILI XI et al.European journal of medicinal chemistry. 2010, Vol 45, Num 7, pp 2768-2776, issn 0223-5234, 9 p.Article

Effects of different solvent baths on the performances of dye-sensitized solar cells: Experimental and theoretical investigationXIMING CHEN; CHUNYANG JIA; ZHONGQUAN WAN et al.Organic electronics (Print). 2014, Vol 15, Num 10, pp 2240-2249, issn 1566-1199, 10 p.Article

Prediction of binding affinities to β₁ isoform of human thyroid hormone receptor by genetic algorithm and projection pursuit regressionYUEYING REN; HUANXIANG LIU; SHUYAN LI et al.Bioorganic & medicinal chemistry letters (Print). 2007, Vol 17, Num 9, pp 2474-2482, issn 0960-894X, 9 p.Article