Sökning: "Tu Yaoquan"

Visar resultat 1 - 5 av 11 avhandlingar innehållade orden Tu Yaoquan.

1. 1. Towards the understanding of molecular properties in condensed phases from computer simulations and quantum mechanical calculations : methodological investigation and applications to water and related systems

   Författare :Yaoquan Tu; Florian Múller-Plathe; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : The present thesis summarizes some aspects in the studies of molecular properties by combining molecular dynamics computer simulations and quantum mechanical calculations. Applications to water and related system are overviewed. First, method of combined quantum mechanical and molecular mechanical (QM/MM) calculations is outlined. LÄS MER

3. 2. Theoretical Studies of Protein-Ligand Interactions

   Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER

4. 3. Theoretical Studies of Anti-cancer Drug Tamoxifen and Estrogen Receptor Alpha

   Författare :Gao Li; Yaoquan Tu; Lennart Nilsson; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : For decades tamoxifen (TAM) has been widely used for treatment of breast cancer by mediating mainly the estrogen receptor α (ERα) signaling pathways, whereby it suppresses estrogen stimulated cancer cell growth. The clinical response of TAM has been linked to cytochrome P450 2D6 (CYP2D6), which is the main isoform responsible for the conversion of TAM to the active metabolites 4-hydroxyTAM (OHT) and endoxifen. LÄS MER

5. 4. Theoretical Studies of Drug-Metabolizing Cytochrome P450 Enzymes

   Författare :Junhao Li; Yaoquan Tu; Ulf Ryde; KTH; []
   Nyckelord :Cytochrome P450 enzymes; molecular dynamics; quantum chemistry; structural flexibililty; ONIOM; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : The family of cytochrome P450 enzymes (P450s) belongs to one of the most important enzyme families in the human body. P450s are involved in the synthesis of endogenous compounds and metabolism of exogenous substances. LÄS MER

7. 5. Computational studies of DNA sequencing with graphene nanopores

   Författare :Lijun Liang; Yaoquan Tu; Alexander Lyubartsev; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DNA sequencing; Graphene nanopore; Molecular dynamic simulation; Kemi; Chemistry;

   Sammanfattning :     The aim of DNA sequencing is to obtain the order of DNA composition comprising the base pairs A (adenine) T (thymine), and C (cytosine) G (guanine). The fast development of DNA sequencing technology allows us to better understand the relationships among diseases, inheritance, and individuality. LÄS MER