U.S. Department of Health and Human Services
Robert Best

 Contact Info

Tel: 301-496-5414
Email: robert.best2@nih.gov

 Select Experience

  • United Kingdom Royal Society University Research FellowUniversity of Cambridge2007–2012
  • Ph.D.University of Cambridge2003

 Related Links


Robert B. Best, Ph.D.

Senior Investigator, Theoretical Biophysical Chemistry SectionLaboratory of Chemical Physics
  • Biomedical Engineering/ Biophysics/ Physics, Computational Biology/ Bioinformatics/ Biostatistics/ Mathematics, Structural Biology


A selection of recent and significant publications can be viewed below.

de Sancho D, Sirur A, Best RB. Molecular origins of internal friction effects on protein-folding rates. Nat Commun. 2014 Jul 2; 5 (2014 Jul 2; 5):4307. [Full Text/Abstract]
Knott M, Best RB. Discriminating binding mechanisms of an intrinsically disordered protein via a multi-state coarse-grained model. J Chem Phys. 2014 May 7; 140 (17; 2014 May 7; 140):175102. [Full Text/Abstract]
Kubas A, De Sancho D, Best RB, Blumberger J. Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2. Angew Chem Int Ed Engl. 2014 Apr 14; 53 (16; 2014 Apr 14; 53):4081-4. [Full Text/Abstract]
Sirur A, Knott M, Best RB. Effect of interactions with the chaperonin cavity on protein folding and misfolding. Phys Chem Chem Phys. 2014 Apr 14; 16 (14; 16; 2014 Apr 14):6358-66. [Full Text/Abstract]
Wuttke R, Hofmann H, Nettels D, Borgia MB, Mittal J, Best RB, Schuler B. Temperature-dependent solvation modulates the dimensions of disordered proteins. Proc Natl Acad Sci U S A. 2014 Apr 8; 111 (14; 111; 2014 Apr 8):5213-8. [Full Text/Abstract]
Richards CS, Palomaki GE, Lacbawan FL, Lyon E, Feldman GL, CAP/ACMG Biochemical and Molecular Genetics Resource Committee. Three-year experience of a CAP/ACMG methods-based external proficiency testing program for laboratories offering DNA sequencing for rare inherited disorders. Genet Med. 16 (16; 1):25-32. [Full Text/Abstract]
Best RB. Folding and Binding: When the Force is Against You. Biophys J. 2013 Dec 17; 105 (105; 2013 Dec 17; 12):2611-2. [Full Text/Abstract]
Tsytlonok M, Craig PO, Sivertsson E, Serquera D, Perrett S, Best RB, Wolynes PG, Itzhaki LS. Complex energy landscape of a giant repeat protein. Structure. 2013 Nov 5; 21 (21; 2013 Nov 5; 11):1954-65. [Full Text/Abstract]
Carter JW, Baker CM, Best RB, De Sancho D. Engineering folding dynamics from two-state to downhill: application to λ-repressor. J Phys Chem B. 2013 Oct 31; 117 (43; 117; 2013 Oct 31):13435-43. [Full Text/Abstract]
Henry ER, Best RB, Eaton WA. Comparing a simple theoretical model for protein folding with all-atom molecular dynamics simulations. Proc Natl Acad Sci U S A. 2013 Oct 29; 110 (110; 2013 Oct 29; 44):17880-5. [Full Text/Abstract]
Best RB, Hummer G, Eaton WA. Native contacts determine protein folding mechanisms in atomistic simulations. Proc Natl Acad Sci U S A. 2013 Oct 29; 110 (110; 2013 Oct 29; 44):17874-9. [Full Text/Abstract]
Best RB. How well does a funneled energy landscape capture the folding mechanism of spectrin domains?. J Phys Chem B. 2013 Oct 24; 117 (117; 42; 2013 Oct 24):13235-44. [Full Text/Abstract]
Cope SM, Shinde S, Best RB, Ghirlanda G, Vaiana SM. Cyclic N-terminal loop of amylin forms non amyloid fibers. Biophys J. 2013 Oct 1; 105 (105; 7; 2013 Oct 1):1661-9. [Full Text/Abstract]
Palomaki GE, Knight GJ, Ashwood ER, Best RG, Haddow JE. Screening for down syndrome in the United States: results of surveys in 2011 and 2012. Arch Pathol Lab Med. 2013 Jul; 137 (7; 137; 2013 Jul):921-6. [Full Text/Abstract]
Baker CM, Best RB. Matching of additive and polarizable force fields for multiscale condensed phase simulations. J Chem Theory Comput. 2013 Jun 11; 9 (6; 9; 2013 Jun 11):2826-2837. [Full Text/Abstract]
Best RB. A "slow" protein folds quickly in the end. Proc Natl Acad Sci U S A. 2013 Apr 9; 110 (110; 15; 2013 Apr 9):5744-5. [Full Text/Abstract]
Shim J, Zhu X, Best RB, MacKerell AD Jr. (Ala)(4)-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parameters. J Comput Chem. 2013 Mar 15; 34 (2013 Mar 15; 7; 34):593-603. [Full Text/Abstract]
Sirur A, Best RB. Effects of interactions with the GroEL cavity on protein folding rates. Biophys J. 2013 Mar 5; 104 (104; 5; 2013 Mar 5):1098-106. [Full Text/Abstract]
Ross LF, Saal HM, David KL, Anderson RR, American Academy of Pediatrics, American College of Medical Genetics and Genomics. Technical report: Ethical and policy issues in genetic testing and screening of children. Genet Med. 2013 Mar; 15 (2013 Mar; 15; 3):234-45. [Full Text/Abstract]
McMahon DM, Liu J, Zhang H, Torres ME, Best RG. Maternal obesity, folate intake, and neural tube defects in offspring. Birth Defects Res A Clin Mol Teratol. 2013 Feb; 97 (2; 97; 2013 Feb):115-22. [Full Text/Abstract]
Shi Y, Xia Z, Zhang J, Best R, Wu C, Ponder JW, Ren P. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins. J Chem Theory Comput. 2013; 9 (9; 2013):4046-4063. [Full Text/Abstract]
Tan YS, Śledź P, Lang S, Stubbs CJ, Spring DR, Abell C, Best RB. Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like kinase 1. Angew Chem Int Ed Engl. 2012 Oct 1; 51 (40; 2012 Oct 1; 51):10078-81. [Full Text/Abstract]
Best RB, Zhu X, Shim J, Lopes PE, Mittal J, Feig M, Mackerell AD Jr. Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles. J Chem Theory Comput. 2012 Sep 11; 8 (8; 2012 Sep 11; 9):3257-3273. [Full Text/Abstract]
Best RB, Mittal J, Feig M, MacKerell AD Jr. Inclusion of many-body effects in the additive CHARMM protein CMAP potential results in enhanced cooperativity of α-helix and β-hairpin formation. Biophys J. 2012 Sep 5; 103 (2012 Sep 5; 5; 103):1045-51. [Full Text/Abstract]
Bhattacharya A, Best RB, Mittal J. Smoothing of the GB1 hairpin folding landscape by interfacial confinement. Biophys J. 2012 Aug 8; 103 (2012 Aug 8; 3; 103):596-600. [Full Text/Abstract]
Kührová P, De Simone A, Otyepka M, Best RB. Force-field dependence of chignolin folding and misfolding: comparison with experiment and redesign. Biophys J. 2012 Apr 18; 102 (8; 102; 2012 Apr 18):1897-906. [Full Text/Abstract]
Schulz JC, Schmidt L, Best RB, Dzubiella J, Netz RR. Peptide chain dynamics in light and heavy water: zooming in on internal friction. J Am Chem Soc. 2012 Apr 11; 134 (14; 2012 Apr 11; 134):6273-9. [Full Text/Abstract]
Best RB, de Sancho D, Mittal J. Residue-specific α-helix propensities from molecular simulation. Biophys J. 2012 Mar 21; 102 (6; 102; 2012 Mar 21):1462-7. [Full Text/Abstract]
Best RB. Atomistic molecular simulations of protein folding. Curr Opin Struct Biol. 2012 Feb; 22 (2012 Feb; 22; 1):52-61. [Full Text/Abstract]
Knott M, Best RB. A preformed binding interface in the unbound ensemble of an intrinsically disordered protein: evidence from molecular simulations. PLoS Comput Biol. 2012; 8 (2012; 8; 7):e1002605. [Full Text/Abstract]
De Sancho D, Best RB. Modulation of an IDP binding mechanism and rates by helix propensity and non-native interactions: association of HIF1α with CBP. Mol Biosyst. 2012 Jan; 8 (8; 1; 2012 Jan):256-67. [Full Text/Abstract]
Dudko OK, Graham TG, Best RB. Locating the barrier for folding of single molecules under an external force. Phys Rev Lett. 2011 Nov 11; 107 (107; 2011 Nov 11; 20):208301. [Full Text/Abstract]
Best RB, Hummer G. Diffusion models of protein folding. Phys Chem Chem Phys. 2011 Oct 14; 13 (38; 13; 2011 Oct 14):16902-11. [Full Text/Abstract]
Best RB, Mittal J. Microscopic events in β-hairpin folding from alternative unfolded ensembles. Proc Natl Acad Sci U S A. 2011 Jul 5; 108 (108; 27; 2011 Jul 5):11087-92. [Full Text/Abstract]
Collins JS, Atkinson KK, Dean JH, Best RG, Stevenson RE. Long term maintenance of neural tube defects prevention in a high prevalence state. J Pediatr. 2011 Jul; 159 (2011 Jul; 159; 1):143-149.e2. [Full Text/Abstract]
Sheets KB, Best RG, Brasington CK, Will MC. Balanced information about Down syndrome: what is essential?. Am J Med Genet A. 2011 Jun; 155A (6; 2011 Jun; 155A):1246-57. [Full Text/Abstract]
Borgia MB, Borgia A, Best RB, Steward A, Nettels D, Wunderlich B, Schuler B, Clarke J. Single-molecule fluorescence reveals sequence-specific misfolding in multidomain proteins. Nature. 2011 May 29; 474 (474; 2011 May 29; 7353):662-5. [Full Text/Abstract]
Wang PH, Best RB, Blumberger J. A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase. Phys Chem Chem Phys. 2011 May 7; 13 (17; 13; 2011 May 7):7708-19. [Full Text/Abstract]
De Sancho D, Best RB. What is the time scale for α-helix nucleation?. J Am Chem Soc. 2011 May 4; 133 (2011 May 4; 133; 17):6809-16. [Full Text/Abstract]
Best RB, Mittal J. Free-energy landscape of the GB1 hairpin in all-atom explicit solvent simulations with different force fields: Similarities and differences. Proteins. 2011 Apr; 79 (2011 Apr; 4; 79):1318-28. [Full Text/Abstract]
Wang PH, Best RB, Blumberger J. Multiscale simulation reveals multiple pathways for H2 and O2 transport in a [NiFe]-hydrogenase. J Am Chem Soc. 2011 Mar 16; 133 (133; 2011 Mar 16; 10):3548-56. [Full Text/Abstract]
Graham TG, Best RB. Force-induced change in protein unfolding mechanism: discrete or continuous switch?. J Phys Chem B. 2011 Feb 17; 115 (6; 2011 Feb 17; 115):1546-61. [Full Text/Abstract]
Kim YC, Best RB, Mittal J. Macromolecular crowding effects on protein-protein binding affinity and specificity. J Chem Phys. 2010 Nov 28; 133 (20; 133; 2010 Nov 28):205101. [Full Text/Abstract]
Best RB, Mittal J. Protein simulations with an optimized water model: cooperative helix formation and temperature-induced unfolded state collapse. J Phys Chem B. 2010 Nov 25; 114 (46; 2010 Nov 25; 114):14916-23. [Full Text/Abstract]
Mittal J, Best RB. Tackling force-field bias in protein folding simulations: folding of Villin HP35 and Pin WW domains in explicit water. Biophys J. 2010 Aug 4; 99 (99; 3; 2010 Aug 4):L26-8. [Full Text/Abstract]
Best RB, Mittal J. Balance between alpha and beta structures in ab initio protein folding. J Phys Chem B. 2010 Jul 8; 114 (2010 Jul 8; 114; 26):8790-8. [Full Text/Abstract]
Hutchinson DJ, Liou Y, Best R, Zhao F. Stability of extemporaneously prepared rufinamide oral suspensions. Ann Pharmacother. 2010 Mar; 44 (3; 44; 2010 Mar):462-5. [Full Text/Abstract]
Mittal J, Best RB. Dependence of protein folding stability and dynamics on the density and composition of macromolecular crowders. Biophys J. 2010 Jan 20; 98 (98; 2; 2010 Jan 20):315-20. [Full Text/Abstract]
Best RB, Hummer G. Coordinate-dependent diffusion in protein folding. Proc Natl Acad Sci U S A. 2010 Jan 19; 107 (107; 2010 Jan 19; 3):1088-93. [Full Text/Abstract]
Nettels D, Müller-Späth S, Küster F, Hofmann H, Haenni D, Rüegger S, Reymond L, Hoffmann A, Kubelka J, Heinz B, Gast K, Best RB, Schuler B. Single-molecule spectroscopy of the temperature-induced collapse of unfolded proteins. Proc Natl Acad Sci U S A. 2009 Dec 8; 106 (106; 49; 2009 Dec 8):20740-5. [Full Text/Abstract]