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Dilip Asthagiri - Publications

Affiliations: 
2005-2006 Theoretical Chemistry and Molecular Physics Los Alamos National Laboratory, Los Alamos, NM, United States 
 2006-2013 Chemical and Biomolecular Engineering Johns Hopkins University, Baltimore, MD 
 2014-2022 Chemical and Biomolecular Engineering Rice University, Houston, TX 
 2022- National Center for Computational Sciences Oak Ridge National Laboratory, Oak Ridge, TN, United States 
Area:
Chemical Engineering, General Biophysics, Biochemistry, Inorganic Chemistry
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72 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Pinheiro Dos Santos TJ, Parambathu AV, Fraenza CC, Walsh C, Greenbaum SG, Chapman WG, Asthagiri D, Singer PM. Thermal and concentration effects on H NMR relaxation of Gd-aqua using MD simulations and measurements. Physical Chemistry Chemical Physics : Pccp. PMID 36373651 DOI: 10.1039/d2cp04390d  0.775
2021 Singer PM, Valiya Parambathu A, Wang X, Asthagiri D, Chapman WG, Hirasaki GJ, Fleury M, Ranguelova K. Correction to "Elucidating the H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen Using Measurements, MD Simulations, and Models". The Journal of Physical Chemistry. B. PMID 34609864 DOI: 10.1021/acs.jpcb.1c07950  0.698
2021 Singer PM, Parambathu AV, Pinheiro Dos Santos TJ, Liu Y, Alemany LB, Hirasaki GJ, Chapman WG, Asthagiri D. Predicting H NMR relaxation in Gd-aqua using molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 23: 20974-20984. PMID 34518855 DOI: 10.1039/d1cp03356e  0.772
2020 Roush D, Asthagiri D, Babi DK, Benner S, Bilodeau C, Carta G, Ernst P, Fedesco M, Fitzgibbon S, Flamm M, Griesbach J, Grosskopf T, Hansen EB, Hahn T, Hunt S, et al. Toward in silico CMC: An industrial collaborative approach to model-based process development. Biotechnology and Bioengineering. PMID 32725887 DOI: 10.1002/Bit.27520  0.523
2020 Singer PM, Valiya Parambathu A, Wang X, Asthagiri D, Chapman WG, Hirasaki GJ, Fleury M. Elucidating the H NMR Relaxation Mechanism in Polydisperse Polymers and Bitumen using Measurements, MD Simulations, and Models. The Journal of Physical Chemistry. B. PMID 32356986 DOI: 10.1021/Acs.Jpcb.0C01941  0.707
2019 Tomar TS, Paulaitis ME, Pratt LR, Asthagiri DN. Protein-Solvent Attractive Interactions Dominate the Inverse Temperature Dependence of Polypeptide Hydration Free Energies Biophysical Journal. 116: 37a. DOI: 10.1016/J.Bpj.2018.11.246  0.544
2018 Gao A, Tan L, Pratt LR, Chaudhari MI, Rempe SB, Asthagiri D, Weeks JD. The Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects. The Journal of Physical Chemistry. B. PMID 29767526 DOI: 10.1021/Acs.Jpcb.8B01711  0.798
2018 Singer PM, Asthagiri D, Chen Z, Valiya Parambathu A, Hirasaki GJ, Chapman WG. Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons. The Journal of Chemical Physics. 148: 164507. PMID 29716197 DOI: 10.1063/1.5023240  0.712
2018 Tomar DS, Ramesh N, Asthagiri D. Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides The Journal of Chemical Physics. 148: 222822. DOI: 10.1063/1.5022465  0.737
2017 Bansal A, Chapman WG, Asthagiri D. Erratum: "Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute" [J. Chem. Phys. 147, 124505 (2017)]. The Journal of Chemical Physics. 147: 199901. PMID 29166103 DOI: 10.1063/1.5009414  0.778
2017 Dixit PD, Bansal A, Chapman WG, Asthagiri D. Mini-grand canonical ensemble: Chemical potential in the solvation shell. The Journal of Chemical Physics. 147: 164901. PMID 29096517 DOI: 10.1063/1.4993178  0.783
2017 Liu J, Wang L, Xi S, Asthagiri D, Chapman WG. Adsorption and phase behavior of pure/mixed alkanes in nano slit graphite pores: an iSAFT application. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28859477 DOI: 10.1021/Acs.Langmuir.7B02055  0.635
2017 Asthagiri D, Valiya Parambathu A, Ballal D, Chapman WG. Electrostatic and induction effects in the solubility of water in alkanes. The Journal of Chemical Physics. 147: 074506. PMID 28830171 DOI: 10.1063/1.4997916  0.649
2017 Asthagiri D, Karandur D, Tomar DS, Pettitt BM. Intramolecular Interactions Overcome Hydration to Drive the Collapse Transition of Gly15. The Journal of Physical Chemistry. B. PMID 28774177 DOI: 10.1021/Acs.Jpcb.7B05469  0.737
2017 Bansal A, Valiya Parambathu A, Asthagiri D, Cox KR, Chapman WG. Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information. The Journal of Chemical Physics. 146: 164904. PMID 28456194 DOI: 10.1063/1.4981913  0.802
2017 Singer PM, Asthagiri D, Chapman WG, Hirasaki GJ. Molecular dynamics simulations of NMR relaxation and diffusion of bulk hydrocarbons and water. Journal of Magnetic Resonance (San Diego, Calif. : 1997). 277: 15-24. PMID 28189994 DOI: 10.1016/J.Jmr.2017.02.001  0.739
2016 Bansal A, Asthagiri D, Cox KR, Chapman WG. Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information. The Journal of Chemical Physics. 145: 074904. PMID 27544123 DOI: 10.1063/1.4960985  0.799
2016 Asthagiri D, Ballal D, Venkataraman P, Fouad WA, Cox KR, Chapman WG. Response to "Comment on 'Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions"' [J. Chem. Phys. 144, 137101 (2016)]. The Journal of Chemical Physics. 144: 137102. PMID 27059591 DOI: 10.1063/1.4944979  0.624
2016 Chaudhari MI, Rempe SB, Asthagiri D, Tan L, Pratt LR. Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions. The Journal of Physical Chemistry. B. PMID 26694688 DOI: 10.1021/Acs.Jpcb.5B09552  0.807
2016 Ballal D, Asthagiri D, Parambathu AV, Venkataraman P, Fouad WA, Cox KR, Chapman WG. Erratum: “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)] The Journal of Chemical Physics. 145: 119901. DOI: 10.1063/1.4962733  0.618
2015 Tomar DS, Weber V, Pettitt BM, Asthagiri D. Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide. The Journal of Physical Chemistry. B. PMID 26649757 DOI: 10.1021/Acs.Jpcb.5B09881  0.748
2015 Guzman N, Agarwal K, Asthagiri D, Yu L, Saji M, Ringel MD, Paulaitis ME. Breast Cancer-Specific miR Signature Unique to Extracellular Vesicles Includes "microRNA-like" tRNA Fragments. Molecular Cancer Research : McR. 13: 891-901. PMID 25722304 DOI: 10.1158/1541-7786.Mcr-14-0533  0.728
2015 Fouad WA, Haghmoradi A, Wang L, Bansal A, Al Hammadi A, Asthagiri D, Djamali E, Cox KR, Chapman WG. Extensions of the SAFT model for complex association in the bulk and interface Fluid Phase Equilibria. DOI: 10.1016/J.Fluid.2015.11.011  0.77
2014 Tomar DS, Weber V, Pettitt BM, Asthagiri D. Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model. The Journal of Physical Chemistry. B. 118: 4080-7. PMID 24650057 DOI: 10.1021/Jp500727U  0.753
2013 Tomar D, Asthagiri D, Weber V. Solvation Free Energy of the Peptide Group: Its Model Dependence and Implications for the Additive-Transfer Free-Energy Model of Protein Stability Biophysical Journal. 105: 1482-1490. DOI: 10.1016/j.bpj.2013.08.011  0.73
2012 Tam HH, Asthagiri D, Paulaitis ME. Coordination state probabilities and the solvation free energy of Zn2+ in aqueous methanol solutions. The Journal of Chemical Physics. 137: 164504. PMID 23126727 DOI: 10.1063/1.4759452  0.75
2012 Priya MH, Merchant S, Asthagiri D, Paulaitis ME. Quasi-chemical theory of cosolvent hydrophobic preferential interactions. The Journal of Physical Chemistry. B. 116: 6506-13. PMID 22574766 DOI: 10.1021/Jp301629J  0.81
2012 Priya MH, Merchant S, Asthagiri D, Paulaitis ME. Quasi-chemical theory of cosolvent hydrophobic preferential interactions Journal of Physical Chemistry B. 116: 6506-6513. DOI: 10.1021/jp301629j  0.769
2012 Dixit P, Asthagiri D. Role of Local Metal-Site Interactions and Bulk Protein Restraints in the Thermodynamics of Zinc Binding to a Zinc Finger Protein Biophysical Journal. 102: 457a. DOI: 10.1016/J.Bpj.2011.11.2505  0.669
2011 Weber V, Merchant S, Asthagiri D. Communication: regularizing binding energy distributions and thermodynamics of hydration: theory and application to water modeled with classical and ab initio simulations. The Journal of Chemical Physics. 135: 181101. PMID 22088043 DOI: 10.1063/1.3660205  0.651
2011 Dixit PD, Asthagiri D. Separating the role of protein restraints and local metal-site interaction chemistry in the thermodynamics of a zinc finger protein Biophysical Journal. 101: 1459-1466. PMID 21943427 DOI: 10.1016/J.Bpj.2011.08.006  0.683
2011 Merchant S, Dixit PD, Dean KR, Asthagiri D. Ion-water clusters, bulk medium effects, and ion hydration Journal of Chemical Physics. 135. PMID 21823710 DOI: 10.1063/1.3620077  0.768
2011 Dixit PD, Asthagiri D. An elastic-network-based local molecular field analysis of zinc finger proteins. The Journal of Physical Chemistry. B. 115: 7374-82. PMID 21563764 DOI: 10.1021/Jp200244R  0.682
2011 Dixit PD, Asthagiri D. Thermodynamics of ion selectivity in the KcsA K+ channel Journal of General Physiology. 137: 427-433. PMID 21518831 DOI: 10.1085/Jgp.201010533  0.634
2011 Merchant S, Shah JK, Asthagiri D. Water coordination structures and the excess free energy of the liquid. The Journal of Chemical Physics. 134: 124514. PMID 21456683 DOI: 10.1063/1.3572058  0.665
2011 Dixit PD, Asthagiri D. The role of bulk protein in local models of ion-binding to proteins: comparative study of KcsA, its semisynthetic analog with a locked-in binding site, and valinomycin. Biophysical Journal. 100: 1542-9. PMID 21402037 DOI: 10.1016/J.Bpj.2011.01.044  0.692
2011 Dixit PD, Asthagiri D. Correction to “An Elastic-Network-Based Local Molecular Field Analysis of Zinc Finger Proteins” The Journal of Physical Chemistry B. 115: 10571-10571. DOI: 10.1021/Jp207416N  0.625
2011 Dixit PD, Asthagiri D. An elastic-network-based local molecular field analysis of zinc finger proteins Journal of Physical Chemistry B. 115: 7374-7382. DOI: 10.1021/jp200244r  0.6
2011 Dixit P, Asthagiri D. The Role of Bulk Protein in Local Models of Ion-Binding to Proteins: Comparative Study of KcsA, Its Semisynthetic Analog with a Locked-in Binding Site, and Valinomycin Biophysical Journal. 100: 1542-1549. DOI: 10.1016/j.bpj.2011.01.044  0.629
2011 Dixit PD, Asthagiri D. An Elastic Network Based Local Molecular Field Model to Study Zn2+ Binding to Zinc Finger Domains Biophysical Journal. 100: 393a. DOI: 10.1016/J.Bpj.2010.12.2335  0.679
2011 Dixit PD, Asthagiri D. Local Contributions to Free Energy Changes Biophysical Journal. 100: 393a. DOI: 10.1016/J.Bpj.2010.12.2332  0.688
2010 Asthagiri D, Dixit PD, Merchant S, Paulaitis ME, Pratt LR, Rempe SB, Varma S. Ion selectivity from local configurations of ligands in solutions and ion channels. Chemical Physics Letters. 485: 1-7. PMID 23750043 DOI: 10.1016/J.Cplett.2009.12.013  0.791
2010 Weber V, Merchant S, Dixit PD, Asthagiri D. Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals. The Journal of Chemical Physics. 132: 204509. PMID 20515102 DOI: 10.1063/1.3437061  0.775
2010 Asthagiri D, Dixit PD, Merchant S, Paulaitis ME, Pratt LR, Rempe SB, Varma S. Ion selectivity from local configurations of ligands in solutions and ion channels Chemical Physics Letters. 485: 1-7. DOI: 10.1016/j.cplett.2009.12.013  0.77
2010 Merchant S, Asthagiri D. Thermodynamically Dominant Hydration Structures of Ions and their Role in Ion-Specificity Biophysical Journal. 98: 330a. DOI: 10.1016/J.Bpj.2009.12.1792  0.646
2010 Dixit PD, Asthagiri D. Thermodynamic Principles of Metal Binding to Biological Systems Biophysical Journal. 98: 242a. DOI: 10.1016/J.Bpj.2009.12.1312  0.666
2009 Merchant S, Asthagiri D. Thermodynamically dominant hydration structures of aqueous ions. The Journal of Chemical Physics. 130: 195102. PMID 19466866 DOI: 10.1063/1.3132709  0.635
2009 Dixit PD, Merchant S, Asthagiri D. Ion selectivity in the KcsA potassium channel from the perspective of the ion binding site Biophysical Journal. 96: 2138-2145. PMID 19289040 DOI: 10.1016/J.Bpj.2008.12.3917  0.758
2008 Ashbaugh HS, Asthagiri D. Single ion hydration free energies: a consistent comparison between experiment and classical molecular simulation. The Journal of Chemical Physics. 129: 204501. PMID 19045867 DOI: 10.1063/1.3013865  0.625
2008 Asthagiri D, Merchant S, Pratt LR. Role of attractive methane-water interactions in the potential of mean force between methane molecules in water. The Journal of Chemical Physics. 128: 244512. PMID 18601353 DOI: 10.1063/1.2944252  0.74
2008 Priya MH, Shah JK, Asthagiri D, Paulaitis ME. Distinguishing thermodynamic and kinetic views of the preferential hydration of protein surfaces. Biophysical Journal. 95: 2219-25. PMID 18515399 DOI: 10.1529/Biophysj.108.133553  0.71
2007 Shah JK, Asthagiri D, Pratt LR, Paulaitis ME. Balancing local order and long-ranged interactions in the molecular theory of liquid water. The Journal of Chemical Physics. 127: 144508. PMID 17935410 DOI: 10.1063/1.2766940  0.779
2007 Asthagiri D, Ashbaugh HS, Piryatinski A, Paulaitis ME, Pratt LR. Non-van der Waals treatment of the hydrophobic solubilities of CF4. Journal of the American Chemical Society. 129: 10133-40. PMID 17661465 DOI: 10.1021/Ja071037N  0.818
2007 McCleskey TM, Ehler DS, Keizer TS, Asthagiri DN, Pratt LR, Michalczyk R, Scott BL. Beryllium displacement of H+ from strong hydrogen bonds. Angewandte Chemie (International Ed. in English). 46: 2669-71. PMID 17348063 DOI: 10.1002/Anie.200604623  0.44
2007 Pratt LR, Asthagiri D. Potential distribution methods and free energy models of molecular solutions Springer Series in Chemical Physics. 86: 323-351. DOI: 10.1007/978-3-540-38448-9_9  0.544
2006 Asthagiri D, Pratt LR, Paulaitis ME. Role of fluctuations in a snug-fit mechanism of KcsA channel selectivity. The Journal of Chemical Physics. 125: 24701. PMID 16848598 DOI: 10.1063/1.2205853  0.759
2006 Paliwal A, Asthagiri D, Pratt LR, Ashbaugh HS, Paulaitis ME. An analysis of molecular packing and chemical association in liquid water using quasichemical theory. The Journal of Chemical Physics. 124: 224502. PMID 16784293 DOI: 10.1063/1.2202350  0.8
2005 Paliwal A, Asthagiri D, Abras D, Lenhoff AM, Paulaitis ME. Light-scattering studies of protein solutions: Role of hydration in weak protein-protein interactions Biophysical Journal. 89: 1564-1573. PMID 15980182 DOI: 10.1529/Biophysj.105.065284  0.785
2005 Asthagiri D, Pratt LR, Kress JD. Ab initio molecular dynamics and quasichemical study of H+(aq). Proceedings of the National Academy of Sciences of the United States of America. 102: 6704-8. PMID 15831590 DOI: 10.1073/Pnas.0408071102  0.619
2005 Asthagiri D, Paliwal A, Abras D, Lenhoff AM, Paulaitis ME. A consistent experimental and modeling approach to light-scattering studies of protein-protein interactions in solution Biophysical Journal. 88: 3300-3309. PMID 15792969 DOI: 10.1529/Biophysj.104.058859  0.779
2004 Asthagiri D, Pratt LR, Kress JD, Gomez MA. Hydration and mobility of HO-(aq). Proceedings of the National Academy of Sciences of the United States of America. 101: 7229-33. PMID 15123832 DOI: 10.1073/Pnas.0401696101  0.718
2004 Asthagiri D, Pratt LR, Paulaitis ME, Rempe SB. Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals. Journal of the American Chemical Society. 126: 1285-9. PMID 14746502 DOI: 10.1021/Ja0382967  0.788
2004 Rempe SB, Asthagiri D, Pratt LR. Inner shell definition and absolute hydration free energy of K +(aq) on the basis of quasi-chemical theory and ab initio molecular dynamics Physical Chemistry Chemical Physics. 6: 1966-1969. DOI: 10.1039/B313756B  0.639
2003 Asthagiri D, Pratt LR, Kress JD. Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 68: 041505. PMID 14682945 DOI: 10.1103/Physreve.68.041505  0.631
2003 Ashbaugh HS, Asthagiri D, Pratt LR, Rempe SB. Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory. Biophysical Chemistry. 105: 323-38. PMID 14499902 DOI: 10.1016/S0301-4622(03)00084-X  0.755
2003 Asthagiri D, Pratt LR, Ashbaugh HS. Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory Journal of Chemical Physics. 119: 2702-2708. DOI: 10.1063/1.1587122  0.74
2003 Asthagiri D, Pratt LR. Quasi-chemical study of Be2+ (aq) speciation Chemical Physics Letters. 371: 613-619. DOI: 10.1016/S0009-2614(03)00227-6  0.599
2003 Asthagiri D, Pratt LR, Kress JD, Gomez MA. The hydration state of HO-(aq) Chemical Physics Letters. 380: 530-535. DOI: 10.1016/J.Cplett.2003.09.007  0.704
2000 Asthagiri D, Lenhoff AM, Gallagher DT. Role of competitive interactions in growth rate trends of subtilisin s88 crystals Journal of Crystal Growth. 212: 543-554. DOI: 10.1016/S0022-0248(00)00200-1  0.533
1999 Asthagiri D, Neal BL, Lenhoff AM. Calculation of short-range interactions between proteins. Biophysical Chemistry. 78: 219-31. PMID 17030310 DOI: 10.1016/S0301-4622(99)00028-9  0.612
1999 Neal BL, Asthagiri D, Velev OD, Lenhoff AM, Kaler EW. Why is the osmotic second virial coefficient related to protein crystallization? Journal of Crystal Growth. 196: 377-387. DOI: 10.1016/S0022-0248(98)00855-0  0.598
1998 Neal BL, Asthagiri D, Lenhoff AM. Molecular origins of osmotic second virial coefficients of proteins Biophysical Journal. 75: 2469-2477. PMID 9788942 DOI: 10.1016/S0006-3495(98)77691-X  0.597
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