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Alan M. Grossfield, Ph.D. - Publications

Affiliations: 
2001 Johns Hopkins University, Baltimore, MD 
Area:
General Biophysics
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Year Citation  Score
2021 Grossfield A, Romo TD. Loos, a Better Tool to Analyze Molecular Dynamics Simulations Biophysical Journal. 120: 178a. DOI: 10.1016/J.BPJ.2020.11.1245  0.321
2020 Grossfield A. Decision letter: On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size Elife. DOI: 10.7554/Elife.57589.Sa1  0.369
2020 Grossfield A, Romo TD. LOOS: A Suite of Tools to Analyze Molecular Dynamics Simulations Biophysical Journal. 118. DOI: 10.1016/J.Bpj.2019.11.883  0.427
2020 Salas-Estrada LA, Grant TD, Perera SM, Struts AV, Chawla U, Xu X, Fried SD, Weerasinghe N, Mendez D, Alvarez R, Karpos K, Lisova S, Zaare S, Nazari R, Zatsepsin N, ... Grossfield A, et al. Rhodopsin's Ultra-Fast Activation Dynamics in Bilayer and Micelle Environments Biophysical Journal. 118: 92a. DOI: 10.1016/J.Bpj.2019.11.669  0.358
2019 Maji D, Grossfield AM, Kielkopf CL. Structures of SF3b1 reveal a dynamic Achilles heel of spliceosome assembly: Implications for cancer-associated abnormalities and drug discovery. Biochimica Et Biophysica Acta. Gene Regulatory Mechanisms. 194440. PMID 31707043 DOI: 10.1016/J.Bbagrm.2019.194440  0.336
2019 Grossfield A, Romo TD. Loos: A Tool for Making Tools to Analyze Molecular Dynamics Simulations Biophysical Journal. 116. DOI: 10.1016/J.Bpj.2018.11.781  0.403
2019 Gudneppanavar R, Whiddon KT, Grossfield A, Konopka MC. Coarse-Grained Molecular Dynamics Simulation of Methane Interacting with Intracytoplasmic Membranes Biophysical Journal. 116. DOI: 10.1016/J.Bpj.2018.11.1985  0.449
2019 Salas L, Mendez D, Meza-Aguilar JD, Perera SM, Singharoy A, Struts AV, Zatsepin NA, Kirian RA, Grant TD, Fromme P, Brown MF, Grossfield A. Study of Ultra-Fast Rhodopsin Activation Dynamics with Molecular Dynamics Simulations Biophysical Journal. 116: 205a. DOI: 10.1016/J.Bpj.2018.11.1131  0.421
2018 Grossfield A, Patrone PN, Roe DR, Schultz AJ, Siderius DW, Zuckerman DM. Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]. Living Journal of Computational Molecular Science. 1. PMID 30533602  0.584
2018 Smith LG, Tan Z, Spasic A, Dutta D, Salas-Estrada LA, Grossfield A, Mathews DH. Chemically Accurate Relative Folding Stability of RNA Hairpins from Molecular Simulations. Journal of Chemical Theory and Computation. PMID 30375860 DOI: 10.1021/Acs.Jctc.8B00633  0.382
2018 Salas-Estrada LA, Leioatts N, Romo TD, Grossfield A. Lipids Alter Rhodopsin Function via Ligand-like and Solvent-like Interactions. Biophysical Journal. 114: 355-367. PMID 29401433 DOI: 10.1016/J.Bpj.2017.11.021  0.467
2018 Sur S, Romo TD, Grossfield A. Selectivity and Mechanism of Fengycin, an Antimicrobial Lipopeptide from Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 29376372 DOI: 10.1021/Acs.Jpcb.7B11889  0.457
2018 Deng Y, Luck CH, Romo TD, Grossfield AM, Bandara S, Ren Z, Yang X, Markelz AG. Increase in Dynamical Collectivity and Directionality of Orange Carotenoid Protein in the Photo-Protective State Biophysical Journal. 114. DOI: 10.1016/J.Bpj.2017.11.2854  0.33
2018 Sur S, Grossfield A. Membrane Selectivity of an Antimicrobial Lipopeptide using Molecular Dynamics Simulations Biophysical Journal. 114. DOI: 10.1016/J.Bpj.2017.11.2500  0.452
2017 Romo TD, Lewis AK, Braun AR, Grossfield A, Sachs JN. Minimal nucleation state of alpha-Synuclein is stabilized by dynamic threonine-water networks. Acs Chemical Neuroscience. PMID 28677385 DOI: 10.1021/Acschemneuro.7B00171  0.359
2017 Aytenfisu AH, Spasic A, Grossfield A, Stern HA, Mathews DH. Revised RNA dihedral parameters for the Amber force field improve RNA molecular dynamics. Journal of Chemical Theory and Computation. PMID 28048939 DOI: 10.1021/Acs.Jctc.6B00870  0.322
2016 Sur S, Grossfield A, Romo TD. Insights into the Mechanism of Fengycin, an Antimicrobial Lipopeptide using Multiscale Simulations Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.474  0.412
2016 Romo TD, Grossfield A. Loos: A Toolkit for Analyzing Molecular Simulations and Making New Tools Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.3430  0.396
2016 Salas L, Leioatts N, Romo TD, Grossfield A. Understanding the Effect of Polyunsaturated Fatty Acids on Rhodopsin using All-Atom Molecular Dynamics Simulations Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.2065  0.489
2015 Lin D, Grossfield A. Thermodynamics of Micelle Formation and Membrane Fusion Modulate Antimicrobial Lipopeptide Activity. Biophysical Journal. 109: 750-9. PMID 26287627 DOI: 10.1016/J.Bpj.2015.07.011  0.406
2015 Leioatts N, Romo TD, Danial SA, Grossfield A. Retinal Conformation Changes Rhodopsin's Dynamic Ensemble. Biophysical Journal. 109: 608-17. PMID 26244742 DOI: 10.1016/J.Bpj.2015.06.046  0.415
2015 Sur S, Grossfield A. Understanding the Function of the Cyclic Antifungal Lipopeptide Fengycin using All-Atom Md Simulation Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.490  0.47
2015 Lin D, Grossfield A. Thermodynamics Govern the Mechanism of Antimicrobial Lipopeptides: Insights from Coarse-Grained Molecular Dynamics Simulations Biophysical Journal. 108: 5-9. DOI: 10.1016/J.Bpj.2014.11.3011  0.45
2015 Salas L, Leioatts N, Danial S, Romo T, Grossfield A. Dynamic Ligand-Protein Interactions Alter Rhodopsin's Conformational Ensemble: Simulations of Rhodopsin and Opsin Biophysical Journal. 108. DOI: 10.1016/J.Bpj.2014.11.1434  0.464
2015 Kimura T, Vukoti K, Lynch DL, Hurst DP, Grossfield A, Pitman MC, Reggio PH, Yeliseev AA, Gawrisch K. Global Fold of Human Cannabinoid Type 2 Receptor Probed by Solid-State NMR and Molecular Dynamics Simulations Biophysical Journal. 82: 452-465. DOI: 10.1016/J.Bpj.2014.11.1390  0.408
2014 Lin D, Grossfield A. Thermodynamics of antimicrobial lipopeptide binding to membranes: origins of affinity and selectivity. Biophysical Journal. 107: 1862-72. PMID 25418167 DOI: 10.1016/J.Bpj.2014.08.026  0.4
2014 Romo TD, Leioatts N, Grossfield A. Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations. Journal of Computational Chemistry. 35: 2305-18. PMID 25327784 DOI: 10.1002/Jcc.23753  0.397
2014 Romo TD, Grossfield A. How fast is your camera? Timescales for molecular motion and their role in restraining molecular dynamics. Biophysical Journal. 106: 2549-51. PMID 24940771 DOI: 10.1016/J.Bpj.2014.05.022  0.427
2014 Leioatts N, Suresh P, Romo TD, Grossfield A. Structure-based simulations reveal concerted dynamics of GPCR activation. Proteins. 82: 2538-51. PMID 24889093 DOI: 10.1002/Prot.24617  0.416
2014 Mnpotra JS, Qiao Z, Cai J, Lynch DL, Grossfield A, Leioatts N, Hurst DP, Pitman MC, Song ZH, Reggio PH. Structural basis of G protein-coupled receptor-Gi protein interaction: formation of the cannabinoid CB2 receptor-Gi protein complex. The Journal of Biological Chemistry. 289: 20259-72. PMID 24855641 DOI: 10.1074/Jbc.M113.539916  0.381
2014 Romo TD, Grossfield A. Unknown unknowns: the challenge of systematic and statistical error in molecular dynamics simulations. Biophysical Journal. 106: 1553-4. PMID 24739152 DOI: 10.1016/J.Bpj.2014.03.007  0.436
2014 Leioatts N, Mertz B, Martínez-Mayorga K, Romo TD, Pitman MC, Feller SE, Grossfield A, Brown MF. Retinal ligand mobility explains internal hydration and reconciles active rhodopsin structures. Biochemistry. 53: 376-85. PMID 24328554 DOI: 10.1021/Bi4013947  0.43
2014 Horn JN, Kao TC, Grossfield A. Coarse-grained molecular dynamics provides insight into the interactions of lipids and cholesterol with rhodopsin. Advances in Experimental Medicine and Biology. 796: 75-94. PMID 24158802 DOI: 10.1007/978-94-007-7423-0_5  0.469
2014 Kimura T, Vukoti K, Lynch DL, Hurst DP, Grossfield A, Pitman MC, Reggio PH, Yeliseev AA, Gawrisch K. Global fold of human cannabinoid type 2 receptor probed by solid-state 13C-, 15N-MAS NMR and molecular dynamics simulations. Proteins. 82: 452-65. PMID 23999926 DOI: 10.1002/Prot.24411  0.393
2014 Singh J, Lynch D, Grossfield A, Leioatts N, Pitman M, Reggio P. Activation of Inhibitory G Protein Catalyzed by GPCR: Molecular Dynamics Simulations of the Activated Cannabinoid CB2 Receptor/Gαi1β1γ2 Protein Complex Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.3964  0.416
2014 Leioatts N, Mertz B, Martínez-Mayorga K, Romo TD, Pitman MC, Feller SE, Grossfield A, Brown MF. Retinal Makes Concerted Conformational Changes During Early Stages of Rhodopsin Activation Biophysical Journal. 106: 54. DOI: 10.1016/J.Bpj.2013.11.380  0.412
2014 Suresh P, Leioatts N, Grossfield A. Simple Models Characterize the Activation of G Protein-Coupled Receptors Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.365  0.389
2014 Seckler J, Kirmizialtin S, Johnson KA, Grossfield A. Covariance Ration Analysis of Molecular Dynamics Trajectories of Hiv-1 Reverse Transcriptase Biophysical Journal. 106: 653a. DOI: 10.1016/J.Bpj.2013.11.3611  0.357
2014 Leioatts N, Romo TD, Grossfield A. All-Atom Simulations Reveal Ensemble Dynamics of Rhodopsin Biophysical Journal. 106: 3-7. DOI: 10.1016/J.Bpj.2013.11.1778  0.433
2013 Horn JN, Cravens A, Grossfield A. Interactions between fengycin and model bilayers quantified by coarse-grained molecular dynamics. Biophysical Journal. 105: 1612-23. PMID 24094402 DOI: 10.1016/J.Bpj.2013.08.034  0.414
2013 Horn JN, Romo TD, Grossfield A. Simulating the mechanism of antimicrobial lipopeptides with all-atom molecular dynamics. Biochemistry. 52: 5604-10. PMID 23875688 DOI: 10.1021/Bi400773Q  0.472
2013 Seckler JM, Leioatts N, Miao H, Grossfield A. The interplay of structure and dynamics: insights from a survey of HIV-1 reverse transcriptase crystal structures. Proteins. 81: 1792-801. PMID 23720322 DOI: 10.1002/Prot.24325  0.344
2013 Grossfield A. Special issue on lipid-protein interactions. Chemistry and Physics of Lipids. 169: 1. PMID 23597872 DOI: 10.1016/J.Chemphyslip.2013.04.001  0.333
2013 Lin D, Grossfield A. Investigation of the Mechanism of Antimicrobial Lipopeptides using Coarse-Grained Molecular Dynamics Simulations Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.565  0.434
2013 Leioatts N, Mertz B, Martínez-Mayorga K, Romo TD, Pitman MC, Feller SE, Grossfield A, Brown MF. Retinal Changes Conformation during the Early Stages of Rhodopsin Activation Biophysical Journal. 104: 1-4. DOI: 10.1016/J.Bpj.2012.11.660  0.453
2013 Seckler JM, Miao H, Grossfield AM. A Structural and Dynamics Survey of HIV-1 Reverse Transcriptase Biophysical Journal. 104: 57a. DOI: 10.1016/J.Bpj.2012.11.356  0.32
2013 Leioatts N, Romo TD, Grossfield A. Unraveling Allostery with Simulations of Rhodopsin Photocycle Intermediates Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.2978  0.433
2013 Singh J, Lynch D, Grossfield A, Pitman M, Reggio P. Molecular Dynamics Simulations of the Activated Cannabinoid Receptor Subtype 2/Gi Protein Complex Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.2976  0.382
2013 Romo TD, Grossfield A. Loos: A Tool for Making New Tools for Analyzing Molecular Simulations Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2012.11.2783  0.369
2013 Horn JN, Kao T, Grossfield A. Exploring Rhodopsin-Bilayer Interactions via Coarse-Grained Molecular Dynamics Simulation Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.2395  0.494
2013 Greathouse DA, Romo TD, Horn JN, Grossfield A. Comparision of Membrane Interactions of Acylated and Non-Acylated Lactoferricins by Solid-State NMR Spectroscopy and Molecular Dynamics Simulations Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.2393  0.474
2013 Grossfield A, Horn JN, Romo TD, Lin D, Cravens A. Exploring the Mechanisms of Antimicrobial Lipopeptides with Molecular Simulation Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.080  0.403
2012 Leioatts N, Romo TD, Grossfield A. Elastic Network Models are Robust to Variations in Formalism. Journal of Chemical Theory and Computation. 8: 2424-2434. PMID 22924033 DOI: 10.1021/Ct3000316  0.402
2012 Olausson BE, Grossfield A, Pitman MC, Brown MF, Feller SE, Vogel A. Molecular dynamics simulations reveal specific interactions of post-translational palmitoyl modifications with rhodopsin in membranes. Journal of the American Chemical Society. 134: 4324-31. PMID 22280374 DOI: 10.1021/Ja2108382  0.496
2012 Horn JN, Sengillo JD, Lin D, Romo TD, Grossfield A. Characterization of a potent antimicrobial lipopeptide via coarse-grained molecular dynamics. Biochimica Et Biophysica Acta. 1818: 212-8. PMID 21819964 DOI: 10.1016/J.Bbamem.2011.07.025  0.477
2012 Horn JN, Sengillo JD, Grossfield A. Elucidating Antimicrobial Lipopeptide Action via Combined Coarse-Grained and All-Atom Molecular Dynamics Biophysical Journal. 102: 92. DOI: 10.1016/J.Bpj.2011.11.522  0.36
2012 Lin D, Horn JN, Grossfield A. Estimating the Free Energy to Bind a Potent Antimicrobial Lipopeptide to a Model Membrane Bilayer Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.521  0.44
2012 Romo TD, Horn J, Greathouse DV, Grossfield A. Characterization of Membrane Interactions with Lactoferricin Peptides by Both All-Atom and Coarse-Grained Molecular Dynamics Simulations, Solid-State NMR, and Fluorescence Spectroscopy Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.450  0.444
2012 Greathouse DA, Romo TD, Grossfield A. Membrane Interactions of an Acylated and Non-Acylated Lactoferricin Peptide by Solid-State NMR and Fluorescence Spectroscopy and Molecular Dynamics Simulations Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.446  0.417
2012 Leioatts N, Romo TD, Grossfield A. Elucidating Elastic Network Model Robustness by Parametrization with Molecular Dynamics Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.3389  0.346
2012 Lynch D, Hurst D, Romo T, Grossfield A, Reggio P, Pitman M. Characterizing the Motion of W6.48 in the Active State of a GPCR Biophysical Journal. 102: 4-9. DOI: 10.1016/J.Bpj.2011.11.2571  0.355
2012 Mertz B, Martínez-Mayorga K, Grossfield A, Medina-Franco JL, Pitman MC, Feller SE, Brown MF. Molecular Simulations Illuminate Rhodopsin Activation Based on New Crystal Structures Biophysical Journal. 102. DOI: 10.1016/J.Bpj.2011.11.2568  0.436
2011 Romo TD, Grossfield A. Block Covariance Overlap Method and Convergence in Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. 7: 2464-72. PMID 26606620 DOI: 10.1021/Ct2002754  0.404
2011 Romo TD, Bradney LA, Greathouse DV, Grossfield A. Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations. Biochimica Et Biophysica Acta. 1808: 2019-30. PMID 21477580 DOI: 10.1016/J.Bbamem.2011.03.017  0.447
2011 Grossfield A. Recent progress in the study of G protein-coupled receptors with molecular dynamics computer simulations. Biochimica Et Biophysica Acta. 1808: 1868-1878. PMID 21443858 DOI: 10.1016/J.Bbamem.2011.03.010  0.434
2011 Romo TD, Grossfield A. Validating and improving elastic network models with molecular dynamics simulations. Proteins. 79: 23-34. PMID 20872850 DOI: 10.1002/Prot.22855  0.415
2011 Greathouse DV, Romo TD, Grossfield A. Characterization of Chain Order of an Acylated-Lactoferricin Peptide by Solid-State NMR Spectroscopy and All-Atom Molecular Dynamics Simulations Biophysical Journal. 100. DOI: 10.1016/J.Bpj.2010.12.3668  0.438
2011 Romo T, Greathouse DV, Grossfield A. Lactoferricin Peptides Characterized Using All-Atom Molecular Dynamics Simulations and Solid State NMR Biophysical Journal. 100. DOI: 10.1016/J.Bpj.2010.12.2993  0.436
2011 Horn JN, Sengillo J, Grossfield A. Characterization of Potent Antimicrobial Lipopeptide via All-Atom and Coarse-Grained Molecular Dynamics Biophysical Journal. 100: 4-7. DOI: 10.1016/J.Bpj.2010.12.2913  0.416
2011 Mertz B, Martinez-Mayorga K, Grossfield A, Medina-Franco JL, Pitman MC, Feller SE, Brown MF. Molecular Simulations Distinguish Rhodopsin Counterion Models by Retinal Polyene Fluctuations Biophysical Journal. 100: 205. DOI: 10.1016/J.Bpj.2010.12.1332  0.351
2011 Leioatts N, Romo TD, Grossfield A. Validating and Improving Elastic Network Models Using Molecular Dynamics Biophysical Journal. 100: 1-5. DOI: 10.1016/J.Bpj.2010.12.1058  0.393
2010 Hurst DP, Grossfield A, Lynch DL, Feller S, Romo TD, Gawrisch K, Pitman MC, Reggio PH. A lipid pathway for ligand binding is necessary for a cannabinoid G protein-coupled receptor Journal of Biological Chemistry. 285: 17954-17964. PMID 20220143 DOI: 10.1074/Jbc.M109.041590  0.396
2010 Romo TD, Grossfield A, Pitman MC. Concerted interconversion between ionic lock substates of the β2 adrenergic receptor revealed by microsecond timescale molecular dynamics Biophysical Journal. 98: 76-84. PMID 20074514 DOI: 10.1016/J.Bpj.2009.09.046  0.37
2010 Romo TD, Grossfield A, Bradney L, Greathouse DV. Acylated Lactoferrin Peptides Using Solid State NMR and All-Atom Molecular Dynamics Simulations Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.518  0.447
2010 Horn JN, Romo TD, Pitman MC, Grossfield A. Binding of Antimicrobial Lipopeptides To Lipid Bilayers Characterized By Microsecond Molecular Dynamics Simulations Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.460  0.462
2010 Romo TD, Grossfield A, Pitman MC. Concerted Motion and Hydration of the Beta-2-Adrenergic Receptor Revealed by Microsecond Time Scale Molecular Dynamics Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.3542  0.397
2010 Kimura T, Vukoti K, Lynch DL, Hurst DP, Grossfield A, Pitman MC, Reggio PH, Yeliseev AA, Gawrisch K. Secondary-Structure Analysis of Human Peripheral Cannabinoid Receptor CB2 Based on Solid-State 13C-,15N-MAS NMR and Molecular Dynamics Simulations Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.3421  0.386
2009 Grossfield A, Zuckerman DM. Quantifying uncertainty and sampling quality in biomolecular simulations. Annual Reports in Computational Chemistry. 5: 23-48. PMID 20454547 DOI: 10.1016/S1574-1400(09)00502-7  0.555
2009 Khelashvili G, Grossfield A, Feller SE, Pitman MC, Weinstein H. Structural and dynamic effects of cholesterol at preferred sites of interaction with rhodopsin identified from microsecond length molecular dynamics simulations. Proteins. 76: 403-17. PMID 19173312 DOI: 10.1002/Prot.22355  0.405
2009 Grossfield A, Hwang J, Pitman MC. Antimicrobial Lipopeptides In Anionic And Zwitterionic Membranes Investigated By Molecules Dynamics Simulations Biophysical Journal. 96: 1-3. DOI: 10.1016/J.Bpj.2008.12.695  0.402
2009 Romo TD, Grossfield A, Pitman MC, Deupi X, Cordomi A, Kobilka B. A Microsecond Time Scale Molecular Dynamics Simulation of B2AR in a Membrane Biophysical Journal. 96: 340a. DOI: 10.1016/J.Bpj.2008.12.3832  0.465
2009 Lynch D, Hurst D, Reggio P, Grossfield A, Pitman M. Atomic Level Description of GPCR Activation Revealed by Microsecond Time Scale Molecular Dynamics Biophysical Journal. 96: 3-5. DOI: 10.1016/J.Bpj.2008.12.1965  0.362
2009 Vogel A, Grossfield A, Pitman MC, Feller SE, Brown MF. Lipid-Protein Interactions of Rhodopsin Investigated by Molecular Dynamics Simulations Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.1783  0.498
2008 Grossfield A, Pitman MC, Feller SE, Soubias O, Gawrisch K. Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin. Journal of Molecular Biology. 381: 478-486. PMID 18585736 DOI: 10.1016/J.Jmb.2008.05.036  0.459
2008 Grossfield A. Chapter 5 Implicit Modeling of Membranes Current Topics in Membranes. 60: 131-157. DOI: 10.1016/S1063-5823(08)00005-7  0.376
2007 Lau PW, Grossfield A, Feller SE, Pitman MC, Brown MF. Dynamic structure of retinylidene ligand of rhodopsin probed by molecular simulations. Journal of Molecular Biology. 372: 906-17. PMID 17719606 DOI: 10.1016/J.Jmb.2007.06.047  0.444
2007 Grossfield A, Feller SE, Pitman MC. Convergence of molecular dynamics simulations of membrane proteins. Proteins. 67: 31-40. PMID 17243153 DOI: 10.1002/Prot.21308  0.468
2006 Jiao D, King C, Grossfield A, Darden TA, Ren P. Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential. The Journal of Physical Chemistry. B. 110: 18553-9. PMID 16970483 DOI: 10.1021/Jp062230R  0.309
2006 Grossfield A, Feller SE, Pitman MC. Contribution of omega-3 fatty acids to the thermodynamics of membrane protein solvation. Journal of Physical Chemistry B. 110: 8907-8909. PMID 16671691 DOI: 10.1021/Jp060405R  0.428
2006 Grossfield A, Feller SE, Pitman MC. A role for direct interactions in the modulation of rhodopsin by ω-3 polyunsaturated lipids Proceedings of the National Academy of Sciences of the United States of America. 103: 4888-4893. PMID 16547139 DOI: 10.1073/Pnas.0508352103  0.423
2005 Pitman MC, Grossfield A, Suits F, Feller SE. Role of cholesterol and polyunsaturated chains in lipid-protein interactions: molecular dynamics simulation of rhodopsin in a realistic membrane environment. Journal of the American Chemical Society. 127: 4576-4577. PMID 15796514 DOI: 10.1021/Ja042715Y  0.477
2003 Grossfield A, Ren P, Ponder JW. Ion solvation thermodynamics from simulation with a polarizable force field. Journal of the American Chemical Society. 125: 15671-82. PMID 14664617 DOI: 10.1021/Ja037005R  0.315
2000 Petrache HI, Grossfield A, MacKenzie KR, Engelman DM, Woolf TB. Modulation of glycophorin A transmembrane helix interactions by lipid bilayers: molecular dynamics calculations. Journal of Molecular Biology. 302: 727-46. PMID 10986130 DOI: 10.1006/Jmbi.2000.4072  0.621
2000 Grossfield A, Sachs J, Woolf TB. Dipole lattice membrane model for protein calculations. Proteins. 41: 211-23. PMID 10966574 DOI: 10.1002/1097-0134(20001101)41:2<211::Aid-Prot60>3.0.Co;2-9  0.587
2000 Woolf TB, Grossfield A, Tychko M. Differences between apo and three holo forms of the intestinal fatty acid binding protein seen by molecular dynamics computer calculations. Biophysical Journal. 78: 608-25. PMID 10653776 DOI: 10.1016/S0006-3495(00)76621-5  0.585
1999 Woolf TB, Grossfield A, Pearson JG. Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods International Journal of Quantum Chemistry. 75: 197-206. DOI: 10.1002/(Sici)1097-461X(1999)75:3<197::Aid-Qua9>3.0.Co;2-8  0.346
1999 Woolf TB, Grossfield A, Pearson JG. Indoles at Interfaces: Calculations of Electrostatic Effects with Density Functional and Molecular Dynamics Methods International Journal of Quantum Chemistry. 75: 197-206.  0.518
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