Roberto Lins Neto

Structure and Recognition in Microbial Membranes Proteins, and DNA

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

Developments in simulation methodologies as well as computer hardware have enabled the molecular simulation of biological systems of increasing size and with increasing accuracy, providing molecular…

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

Simulation Studies of HIV-1 Integrase Catalytic Domain

Lead Institution

University of Houston

Principal Investigator

James Briggs

Project type

Capability Research

Basis of Microbial Membrane Attachment to Mineral Surfaces
and Ionic Contaminants Uptake

Lead Institution

The Ohio State University

Principal Investigator

Brian Lower

Project type

Large-Scale EMSL Research

Allocation of resources at EMSL facilities, both experimental and computational, is sought for the extension of our current DOE-funded biogeochemistry project. The project focus lies on the molecular…

Capture and Reduction of Metal Ions out of the
Environment by Biomolecular Systems

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Roberto Lins Neto

Project type

Grand Challenge

The use of microbes and/or microbial components has been proven to be an efficient strategy for in situ environmental remediation technologies. The requested allocation of computer time is for…

Modeling of polymer membrane nanostructure and its effect on proton and small molecule transport

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Ram Devanathan

Project type

Large-Scale EMSL Research

Polymer electrolyte membrane fuel cells are a crucial part of the hydrogen economy. A barrier to their commercial viability is the lack of fundamental molecular-level understanding of membrane…

Advanced Biomolecular Simulations - Development and Applications

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

This project focuses on two important components of biomolecular modeling and simulation: i) the development of novel molecular modeling capabilities and their efficient parallel implementations, and…

Structural Characterization and Interactions of Conformationally Heterogeneous States of Biomolecules

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Thereza Soares Da Silva

Project type

Large-Scale EMSL Research

This proposal seeks computational resources for the application of long-scale and enhanced sampling techniques to characterize the inherently flexible and conformationally highly heterogeneous…

Computer Simulations of Protein-Nanomaterial Interactions

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Roberto Lins Neto

Project type

Capability Research

The development of nanotechnology has led to an increasing interest in interfacing biological molecules with nanomaterials. Proteins have been used to functionalize nanomaterials controlling their…

(gc3551)Complex Enzymatic Reactions Studied by Molecular Modeling and Electronic Structure Calculations.

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

This proposal concerns the continued development and application of modeling capabilities for the study of complex enzymatic reactions, in particular those that involve electron transfer and/or…

Computational Simulations of Antimicrobial Polymeric Surfaces and Biological Membranes

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Thereza Soares Da Silva

Project type

Exploratory Research

Medical devices can give rise to treatment-resistant infections upon colonization by pathogenous bacteria. A detailed understanding of the interactions between biological cells and the device surface…

Projects