463 results on '"Pedersen, Lee"'
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102. Lee Pedersen s work in theoretical and computational chemistry and biochemistry
103. Atomic-level accuracy in simulations of large protein crystals
104. Atomic forces for geometry-dependent point multipole and Gaussian multipole models
105. Quantum chemical study of the mechanism of action of vitamin K carboxylase in solvent
106. Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase
107. Dephosphorylation of Threonine 38 Is Required for Nuclear Translocation and Activation of Human Xenobiotic Receptor CAR (NR1I3)
108. Gaussian Multipole Model (GMM)
109. Conformational change path between closed and open forms of C2 domain of coagulation factor V on a two-dimensional free-energy surface
110. Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals
111. Reaction Mechanism of the ε Subunit of E. coli DNA Polymerase III: Insights into Active Site Metal Coordination and Catalytically Significant Residues
112. Catalytic mechanism of human DNA polymerase λ with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies
113. Particle mesh Ewald: An $Nlog(N)$ method for Ewald sums in large systems
114. Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle
115. Computational study of the putative active form of protein Z (PZa): Sequence design and structural modeling
116. Expression and characterization of human factor IX. Factor IXthr-397 and factor IXval-397
117. Deuterium and its role in the machinery of evolution
118. Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics
119. Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)
120. Early Unfolding Response of a Stable Protein Domain to Environmental Changes
121. Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations
122. Crystal Structure of an α1,4-N-Acetylhexosaminyltransferase (EXTL2), a Member of the Exostosin Gene Family Involved in Heparan Sulfate Biosynthesis
123. Glucosaminylglycan biosynthesis: what we can learn from the X-ray crystal structures of glycosyltransferases GlcAT1 and EXTL2
124. Explicit Water Near the Catalytic I Helix Thr in the Predicted Solution Structure of CYP2A4
125. Molecular Dynamics: Techniques and Applications to Proteins
126. Structure and Dynamics of Zymogen Human Blood Coagulation Factor X
127. Gene Assessment and Sample Classification for Gene Expression Data Using a Genetic Algorithm / k-nearest Neighbor Method
128. Predicted solution structure of zymogen human coagulation FVII
129. Structure and Function of Sulfotransferases
130. Four loops of the catalytic domain of factor VIIa mediate the effect of the first EGF-like domain substitution on factor VIIa catalytic activity11Edited by R. Huber
131. Modeling Human Zymogen Factor IX
132. Models for protein–zinc ion binding sites. II. The catalytic sites*
133. Modeling Zymogen Protein C
134. Heparan Sulfate Biosynthesis: A Theoretical Study of the Initial Sulfation Step by N-Deacetylase/N-Sulfotransferase
135. Molecular Dynamics Simulations of the d(CCAACGTTGG)2 Decamer: Influence of the Crystal Environment
136. Quantum mechanical calculations on phosphate hydrolysis reactions
137. Parallelab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands
138. Decrease in free computer science papers found through Google Scholar.
139. Structural Comparison of DNA Polymerase Architecture Suggests a Nucleotide Gateway to the Polymerase Active Site.
140. Probing the Structural Changes in the Light Chain of Human Coagulation Factor VIIa Due to Tissue Factor Association
141. An Atomic Model for the Pleated β-Sheet Structure of Aβ Amyloid Protofilaments
142. New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations
143. Ionic charging free energies: Spherical versus periodic boundary conditions
144. Identification of Residues 286 and 289 as Critical for Conferring Substrate Specificity of Human CYP2C9 for Diclofenac and Ibuprofen
145. A role of Lys614in the sulfotransferase activity of human heparan sulfateN-deacetylase/N-sulfotransferase
146. Trans−Cis Isomerization of Proline 22 in Bovine Prothrombin Fragment 1: A Surprising Result of Structural Characterization
147. Hydrophobicities of the nucleic acid bases: distribution coefficients from water to cyclohexane 1 1Edited by I. Tinoco
148. Conformational Changes in Conantokin-G Induced upon Binding of Calcium and Magnesium as Revealed by NMR Structural Analysis
149. The Roles of Individual γ-Carboxyglutamate Residues in the Solution Structure and Cation-dependent Properties of Conantokin-T
150. Role of γ-Carboxyglutamic Acid in the Calcium-Induced Structural Transition of Conantokin G, a Conotoxin from the Marine Snail Conus geographus,
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