Mahesh Sundararajan

Papers authored by Mahesh Sundararajan

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2008 Mahesh Sundararajan

, Andrew J. Campbell, Ian H. Hillier

Catalytic Cycles for the Reduction of [UO2] 2+ by Cytochrome c 7 Proteins Proposed from DFT Calculations

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Mahesh Sundararajan

, Prabha; Sundararajan Mahesh; Hillier Ian H.; Burton Neil A. Jayapal, Ian H. Hillier, Neil A. Burton

QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states

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Prabha Jayapal, David Robinson, Mahesh Sundararajan

, Ian H. Hillier, Joseph Jw W. McDouall

High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases

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2007 Prabha Jayapal, Mahesh Sundararajan

, Gopalan Rajaraman, Ponnambalam Venuvanalingam, Rashmi Kalagi, Shridhar R. Gadre

Is corannulene a better diene or dienophile? A DFT analysis

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Ganga Periyasamy, Mahesh Sundararajan

, Ian H. Hillier, Neil A. Burton, Joseph Jw McDouall

The binding of nitric oxide at the Cu (I) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures

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Ian H. Hillier, M; Hillier IH; Burton NA; Sundararajan

, Neil A. Burton

Mechanism of nitrite reduction at T2Cu centers: Electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds

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2006 Mark L. Barrett, Ian Harvey, Mahesh Sundararajan

, John F. Hall, Rajeev Surendran, Mark J. Ellis, Richard W. Strange, Mike Hough, Ian H. Hillier, Samar Hasnain, Hillier Ih; Mark L. Barrett; Ian Harvey; Mahesh Sundararajan; .

Atomic resolution crystal structures, EXAFS, and quantum chemical studies of rusticyanin and its two mutants provide insight into its unusual properties.

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Prabha Jayapal, Mahesh Sundararajan

, Ian H. Hillier, Neil A. Burton

How are the ready and unready states of nickel--iron hydrogenase activated by H 2? A density functional theory study

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Rajeev Surendran, Ian H. Hillier, M;Surendran R;Hillier IH Sundararajan

How is NO bound to reduced copper nitrite reductase? A DFT study

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Prabha Jayapal, Mahesh Sundararajan

, Ian H. Hillier, Neil A. Burton

Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods

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This paper is made freely available by the publisher.

Jonathan P. McNamara, Mahesh Sundararajan

, Ian H. Hillier, Jun Ge, Andrew Campbell, Claudio Morgado

Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?

Download from onlinelibrary.wiley.com

Konstantinos Paraskevopoulos, Mahesh Sundararajan

, Rajeev Surendran, Robert R. Eady, Ian H. Hillier, S. Samar Hasnain, Mike Hough

Active site structures and the redox properties of blue copper proteins: atomic resolution structure of azurin II and electronic structure calculations of azurin, plastocyanin and stellacyanin

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Mahesh Sundararajan

, Ian H. Hillier, Neil A. Burton

Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation

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2005 Mahesh Sundararajan

, Gopalan Rajaraman, Prabha Jayapal, Venkatachalam Tamilmani, Ponnambalam Venuvanalingam

An ab initio and DFT study on the hydrolysis of carbonyl dichloride

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Jonathan P. Mcnamara, Mahesh Sundararajan

, Claudio A. Morgado, Ian H. Hillier

The structure and spin-states of some Fe (III) mimics of nitrile hydratase, studied by DFT and ONIOM (DFT: PM3) calculations

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Mahesh Sundararajan

, Ian H. Hillier

Quantum Chemical Studies of Structure-function Relationship of Metalloproteins

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Jonathan P. McNamara, Mahesh Sundararajan

, Ian H. Hillier

Development of parameter sets for semi-empirical MO calculations of transition metal systems: Iron parameters for iron--sulfur proteins

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Jonathan P. McNamara, Ian H. Hillier, Hong Wang, Neil A. Burton, M;McNamara JP;Hillier IH;Wang H;Burton NA Sundararajan

The development of a PM3 parameter set to describe iron-sulfur proteins

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Jp P. McNamara, M.; McNamara J. P.; Mohr M.; Hillier I. H.; Wang H. Sundararajan

, M. Mohr, Ih H. Hillier, H. Wang

A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins.

Download from www.biochemsoctrans.org

2004 Jp McNamara, M. Mohr, H. Wang, S. Rajeev, M. Sundararajan

, J. Ge, Ian H.; McNamara Jonathan P.; Mohr Matthias; Wang Hong; Rajeev Surendran; Ge Jun; Sundararajan Mahesh Hillier

Use of semi-empirical MO methods to describe transition metal systems.

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Papers authored by Mahesh Sundararajan