T. Straatsma

发表

Computational Chemistry in the Environmental Molecular Sciences Laboratory

Donald R. Jones, Robert J. Harrison, Karen Schuchardt, 1999 .

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments.

C. de Graaf, R. Broer, R. Kathir, 2022, Physical chemistry chemical physics : PCCP.

High performance computational chemistry: An overview of NWChem a distributed parallel application

David E. Bernholdt, Tjerk P. Straatsma, Robert J. Harrison, 2000 .

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

Characterization of the active site of DNA polymerase β by molecular dynamics and quantum chemical calculation

R. Rittenhouse, John H. Miller, T. Straatsma, 2003, Proteins.

Revisiting the structural flexibility of the complex p21ras‐GTP: The catalytic conformation of the molecular switch II

T P Straatsma, T. Soares, J H Miller, 2001, Proteins.

Structural and Electronic Property Study of (ZnO)n, n ≤ 168: Transition from Zinc Oxide Molecular Clusters to Ultrasmall Nanoparticles

Tjerk P. Straatsma, David A. Dixon, Zongtang Fang, 2016 .

Molecular docking of balanol to dynamics snapshots of protein kinase A

J Andrew McCammon, Chung F Wong, Chung F. Wong, 2005, Proteins.

Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.

Marat Valiev, Michel Dupuis, Kevin M Rosso, 2006, The journal of physical chemistry. B.

Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes

T. Straatsma, T. Soares, T. Straatsma, 2008 .

Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa

T. Straatsma, R. Lins, T. Soares, 2008 .