N. Sukumar

发表

Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression

Jinbo Bi, Kristin P. Bennett, Steven M. Cramer, 2002, J. Chem. Inf. Comput. Sci..

Prediction of protein retention in ion-exchange systems using molecular descriptors obtained from crystal structure.

C. Breneman, N. Sukumar, S. Cramer, 2001, Analytical chemistry.

Exploration of the topology of chemical spaces with network measures.

Michael P. Krein, N. Sukumar, M. Krein, 2011, The journal of physical chemistry. A.

Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials

C. Breneman, N. Sukumar, G. Sotzing, 2016 .

MQSPR modeling in materials informatics: a way to shorten design cycles?

Curt M. Breneman, Nagamani Sukumar, Michael P. Krein, 2012, Journal of Materials Science.

QTAIM in Drug Discovery and Protein Modeling

Curt M. Breneman, Nagamani Sukumar, C. Breneman, 2007 .

Electron Density and Molecular Similarity

N. Sukumar, 2012 .

Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies

N. Sukumar, P. Munshi, S. Mandal, 2017, Structural Chemistry.

Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian‐lobe orbitals

N. Sukumar, J. Whitten, R. Porter, 1988 .

Smallest Fullerene-like Structures of Boron with Cr, Mo, and W Encapsulation

N. Sukumar, Vijay Kumar, Pinaki Saha, 2019, 1907.12611.

Investigation of similarity and diversity threshold networks generated from diversity-oriented and focused chemical libraries

Michael P. Krein, N. Sukumar, M. Krein, 2016, Journal of Mathematical Chemistry.

“Atom” as a complex system: One‐ and two‐dimensional cellular automata simulations

N. Sukumar, B. Deb, Harjinder Singh, 1996 .

Adsorption of O2 on TiO2(110): A theoretical study

N. Sukumar, C. Ursenbach, C. Shu, 1999 .

The Electron Density

N. Sukumar, S. Sukumar, 2012 .

Electronic Origin of the Stability of Transition-Metal-Doped B14 Drum-Shaped Boron Clusters and Their Assembly into a Nanotube

N. Sukumar, Vijay Kumar, Pinaki Saha, 2017 .

DENSITY FUNCTIONAL THEORY FOR JAHN-TELLER SYSTEMS

N. Sukumar, 1994 .

Computational evaluation and comparison of some nitramine properties

S. Ranganathan, N. Sukumar, P. Politzer, 1988 .

The chemist’s concept of molecular structure

N. Sukumar, 2009 .

An examination of some effects of OH rotation in phenol and p-nitrophenol

N. Sukumar, P. Politzer, 1988 .

Density functional theory of born couplings: Consequences for electron flow in Jahn–Teller molecules and superconductors

N. Sukumar, 1995 .

Reciprocal carbonyl–carbonyl interactions in small molecules and proteins

N. Sukumar, Abdur Rahim, Pinaki Saha, 2017, Nature Communications.

Reciprocal carbonyl–carbonyl interactions in small molecules and proteins

N. Sukumar, K. Jha, Bani Kanta Sarma, 2017, Nature Communications.

Three-dimensional quantitative structure-activity relationship analyses of piperidine-based CCR5 receptor antagonists.

Minghu Song, Curt M Breneman, Minghu Song, 2004, Bioorganic & medicinal chemistry.

Nonadiabatic coupling of the 1 1A″ and 2 1A″ states of ozone

N. Sukumar, S. Peyerimhoff, Thomas Neuheuser, 1995 .

A universal density criterion for correlating the radii and other properties of atoms and ions

N. Sukumar, Ranbir Singh, B. Deb, 1992 .

Comment on ‘‘Electron flow and electronegativity equalization in the process of bond formation’’ [J. Chem. Phys. 99, 5151 (1993)]

N. Sukumar, 1994 .

New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

C. C. Wang, Curt M. Breneman, Nagamani Sukumar, 2013, J. Chem. Inf. Model..

Molecular Descriptors for Biological Systems

Kristin P. Bennett, Curt M. Breneman, Nagamani Sukumar, 2011 .

Graphs and networks in chemical and biological informatics: past, present and future.

N Sukumar, Michael P Krein, N. Sukumar, 2012, Future medicinal chemistry.

Non-adiabatic coupling of the 11A' and 21A' states of ozone in the vicinity of their conical intersection and construction of diabatic states

N. Sukumar, S. Peyerimhoff, 1998 .

Density Functional Approach to the Electronic Structure of Matter

N. Sukumar, 2012 .

Probing Electron Dynamics with the Laplacian of the Momentum Density

N. Sukumar, M. Levit, P. Macdougall, 2012 .

Does God Play Dice

N. Sukumar, 2012 .

Transferable atom equivalent multicentered multipole expansion method

Curt M. Breneman, Nagamani Sukumar, M. Dominic Ryan, 2003, J. Comput. Chem..

A computational analysis of the electrostatic potentials and relative bond strengths of hydrazine and some of its 1,1-dimethyl derivatives

S. Ranganathan, N. Sukumar, J. Murray, 1990 .

High-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems.

Kaushal Rege, Steven M Cramer, Curt M Breneman, 2002, Biotechnology and bioengineering.

Computational prediction of antibody binding sites on tetracycline antibiotics: electrostatic potentials and average local ionization energies on molecular surfaces.

N. Sukumar, J. Murray, T. D. Wood, 2009, The journal of physical chemistry. A.

Ontological status of time in chemistry

N. Sukumar, 2020, Foundations of Chemistry.

Predictive cheminformatics in drug discovery: statistical modeling for analysis of micro-array and gene expression data.

Michael P. Krein, N Sukumar, Michael P Krein, 2012, Methods in molecular biology.

The Electron Density

N. Sukumar, S. Sukumar, 2012 .

Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression.

Jinbo Bi, Kristin P. Bennett, Steven M. Cramer, 2003 .

Network Measures for Chemical Library Design

Sudeepto Bhattacharya, Subhabrata Sen, Nagamani Sukumar, 2014, Drug development research.

Applications of Genetic Algorithms in QSAR/QSPR Modeling

Ganesh N. Prabhu, Nagamani Sukumar, Pinaki Saha, 2014 .

The atom in a molecule as a mereological construct in chemistry

N. Sukumar, 2013 .

Introduction of Probability Concepts in Physics—The Path to Statistical Mechanics

N. Sukumar, 2012 .