Author details

Full Name

Lorna J Smith

Affiliation

University of Oxford

ORCID

Career Start Year

1991

Papers

H Index

Expertise

CM4AI Collaborator

Andrej Sali (CM4AI)

PMID	Paper Title	Journal Title	Published Year
35303138	Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme.	Eur Biophys J	2022
35816656	Backbone N-Amination Promotes the Folding of Î²-Hairpin Peptides via a Network of Hydrogen Bonds.	J Chem Inf Model	2022
35588494	A Method to Derive Structural Information on Molecules from Residual Dipolar Coupling NMR Data.	J Phys Chem B	2022
33423170	Backbone assignment of E. coli NfsB and the effects of addition of the cofactor analogue nicotinic acid.	Biomol NMR Assign	2021
33492494	On the use of <sup>3</sup>J-coupling NMR data to derive structural information on proteins.	J Biomol NMR	2021
33926076	The 'Shape-Shifter' Peptide from the Disulphide Isomerase PmScsC Shows Context-Dependent Conformational Preferences.	Biomolecules	2021
33146424	On the Use of Side-Chain NMR Relaxation Data to Derive Structural and Dynamical Information on Proteins: A Case Study Using Hen Lysozyme.	Chembiochem	2021
31294851	An NMR and MD study of complexes of bacteriophage lambda lysozyme with tetra- and hexa-N-acetylchitohexaose.	Proteins	2020
30284185	<sup>1</sup>H, <sup>13</sup>C and <sup>15</sup>N NMR assignments of self-incompatibility protein homologue 15 from Arabidopsis thaliana.	Biomol NMR Assign	2019
30920077	Structural Aspects of the O-glycosylation Linkage in Glycopeptides via MD Simulations and Comparison with NMR Experiments.	Chemphyschem	2019
30782970	Structure of SPH (self-incompatibility protein homologue) proteins: a widespread family of small, highly stable, secreted proteins.	Biochem J	2019
28682472	Validation of Molecular Simulation: An Overview of Issues.	Angew Chem Int Ed Engl	2018
28640620	Using Complementary NMR Data Sets To Detect Inconsistencies and Model Flaws in the Structure Determination of Human Interleukin-4.	J Phys Chem B	2017
28503764	Interpretation of Seemingly Contradictory Data: Low NMR S<sup>2</sup> Order Parameters Observed in Helices and High NMR S<sup>2</sup> Order Parameters in Disordered Loops of the Protein hGH at Low pH.	Chemistry	2017
27543388	A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF<sub>3</sub>)-Trp substituted analogs in different solvents.	Bioorg Med Chem	2016
27627888	On the use of time-averaging restraints when deriving biomolecular structure from Â³<i>J</i> -coupling values obtained from NMR experiments.	J Biomol NMR	2016
27862777	Deriving Structural Information from Experimentally Measured Data on Biomolecules.	Angew Chem Int Ed Engl	2016
25820531	Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations.	Eur Biophys J	2015
26509528	Defect-Rich Ultrathin ZnAl-Layered Double Hydroxide Nanosheets for Efficient Photoreduction of CO2 to CO with Water.	Adv Mater	2015
25953310	Comparison of the backbone dynamics of wild-type Hydrogenobacter thermophilus cytochrome c(552) and its b-type variant.	J Biomol NMR	2015
23139016	Multiple binding modes for palmitate to barley lipid transfer protein facilitated by the presence of proline 12.	Protein Sci	2013
23834513	Molecular dynamics simulations of barley and maize lipid transfer proteins show different ligand binding preferences in agreement with experimental data.	Biochemistry	2013
23801644	The dynamics of lysozyme from bacteriophage lambda in solution probed by NMR and MD simulations.	Chembiochem	2013
23494634	Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data.	J Biomol NMR	2013
22189830	Characterization of an alternative low energy fold for bovine Î±-lactalbumin formed by disulfide bond shuffling.	Proteins	2012
26592994	Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data.	J Chem Theory Comput	2012
22280183	Charge-state dependent compaction and dissociation of protein complexes: insights from ion mobility and molecular dynamics.	J Am Chem Soc	2012
22093234	Ester-linked hen egg white lysozyme shows a compact fold in a molecular dynamics simulation - possible causes and sensitivity of experimentally observable quantities to structural changes maintaining this compact fold.	FEBS J	2012
21184138	Residual dipolar couplings: are multiple independent alignments always possible?	J Biomol NMR	2011
21367514	Cavity hydration as a gateway to unfolding: an NMR study of hen lysozyme at high pressure and low temperature.	Biophys Chem	2011
20121231	The structural characteristics of nonspecific lipid transfer proteins explain their resistance to gastroduodenal proteolysis.	Biochemistry	2010
20544970	Heme proteins--diversity in structural characteristics, function, and folding.	Proteins	2010
19618277	Probing the urea dependence of residual structure in denatured human alpha-lactalbumin.	J Biomol NMR	2009
19899810	Partially folded forms of barley lipid transfer protein are more surface active.	Biochemistry	2009
19878650	The binding cavity of mouse major urinary protein is optimised for a variety of ligand binding modes.	Biochem Biophys Res Commun	2009
18201101	Surface properties are highly sensitive to small ph induced changes in the 3-D structure of alpha-lactalbumin.	Biochemistry	2008
18942855	Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.	Biochemistry	2008
17854802	Post-translational modification of barley LTP1b: the lipid adduct lies in the hydrophobic cavity and alters the protein dynamics.	FEBS Lett	2007
17676769	Heat treatment of bovine alpha-lactalbumin results in partially folded, disulfide bond shuffled states with enhanced surface activity.	Biochemistry	2007
16981201	Molecular dynamics simulations of Hydrogenobacter thermophilus cytochrome c552: comparisons of the wild-type protein, a b-type variant, and the apo state.	Proteins	2006
15558602	Characterization of the denaturation of human alpha-lactalbumin in urea by molecular dynamics simulations.	Proteins	2005
16156801	Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach.	FEBS J	2005
15886032	Photo-CIDNP NMR spectroscopy of a heme-containing protein.	J Magn Reson	2005
16023673	Oxidative refolding of amyloidogenic variants of human lysozyme.	J Mol Biol	2005
14726539	NMR analysis shows that a b-type variant of Hydrogenobacter thermophilus cytochrome c552 retains its native structure.	J Biol Chem	2004
15630561	Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme.	J Biomol NMR	2004
15754058	Asparagine and glutamine side-chain conformation in solution and crystal: a comparison for hen egg-white lysozyme using residual dipolar couplings.	J Biomol NMR	2004
15283923	Computational methods for generating models of denatured and partially folded proteins.	Methods	2004
11807950	Entropy calculations on the molten globule state of a protein: side-chain entropies of alpha-lactalbumin.	Proteins	2002
12372599	Stimulation and inhibition of fibril formation by a peptide in the presence of different concentrations of SDS.	FEBS Lett	2002

1 - 50 of 85

Yang Shen

National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK)

Career Start Year 2002

Number of shared co-authors 1

Igor Zhukov

Institute of Biochemistry and Biophysics, Polish Academy of Sciences

Career Start Year 1999

Number of shared co-authors 1

Michele Vendruscolo

University of Cambridge

Career Start Year 1996

Number of shared co-authors 7

Mark A Williams

Harwell Science & Innovation Campus

Career Start Year 1994

Number of shared co-authors 4

Charles D Schwieters

National Institute of Diabetes and Digestive and Kidney Diseases

Career Start Year 1991

Number of shared co-authors 2

Alexander P Golovanov

The University of Manchester

Career Start Year 1991

Number of shared co-authors 4

Tobin R Sosnick

Institute for Biophysical Dynamics, The University of Chicago

Career Start Year 1990

Number of shared co-authors 1

Julie D Forman-Kay

Hospital for Sick Children

Career Start Year 1989

Number of shared co-authors 4

Geerten W Vuister

Leicester Institute of Structural and Chemical Biology, University of Leicester

Career Start Year 1988

Number of shared co-authors 5

Hartmut Oschkinat

Leibniz-Forschungsinstitut fur Molekulare Pharmakologie

Career Start Year 1988

Number of shared co-authors 4

Paul C Driscoll

The Francis Crick Institute

Career Start Year 1987

Number of shared co-authors 5

Michael Nilges

Institut Pasteur

Career Start Year 1986

Number of shared co-authors 4

Roland Riek

ETH Zurich

Career Start Year 1986

Number of shared co-authors 2

Stephan Grzesiek

University of Basel

Career Start Year 1986

Number of shared co-authors 4

Lewis E Kay

University of Toronto

Career Start Year 1985

Number of shared co-authors 6

Lu-Yun Lian

Institute of Systems, The University of Liverpool

Career Start Year 1984

Number of shared co-authors 5

Mike P Williamson

The University of Sheffield

Career Start Year 1982

Number of shared co-authors 4

Gaetano T Montelione

Rensselaer Polytechnic Institute

Career Start Year 1981

Number of shared co-authors 1

Jill Trewhella

The University of Sydney

Career Start Year 1979

Number of shared co-authors 1

Rolf Boelens

Utrecht University

Career Start Year 1979

Number of shared co-authors 4

Gordon S Rule

Carnegie Mellon University

Career Start Year 1978

Number of shared co-authors 4

Robert Kaptein

Utrecht University

Career Start Year 1978

Number of shared co-authors 5

David A Case

Rutgers University

Career Start Year 1977

Number of shared co-authors 5

Charles L Brooks

University of Michigan ann arbor

Career Start Year 1974

Number of shared co-authors 3

David Cowburn

Albert Einstein College of Medicine

Career Start Year 1969

Number of shared co-authors 1

Michael Levitt

Stanford University

Career Start Year 1969

Number of shared co-authors 1

Ad Bax

National Institutes of Health

Career Start Year 1968

Number of shared co-authors 5

Wayne A Hendrickson

Columbia University

Career Start Year 1968

Number of shared co-authors 2

John L Markley

University of Wisconsin-Madison

Career Start Year 1967

Number of shared co-authors 5

Kurt W??thrich

iHuman Institute, ShanghaiTech University

Career Start Year 1964

Number of shared co-authors 4

row(s) 1 - 30 of 30

Christopher M Dobson

University of Cambridge

Co-authored papers 34

Christopher J Penkett

National Health Service Blood and Transplant, University of Cambridge

Co-authored papers 4

Martin Karplus

Harvard University

Co-authored papers 2

Andrej Sali (CM4AI)

University of California San Francisco

Co-authored papers 1

Carol V Robinson

University of Oxford

Co-authored papers 1

Abdullah Kahraman

University of Zurich

Co-authored papers 1

Argyris Politis

King's College London

Co-authored papers 1

Judith Klein-Seetharaman

School of Molecular Sciences & College of Health Solutions, Arizona State University

Co-authored papers 1

Aaron R Dinner

James Franck Institute, Institute for Biophysical Dynamics, University of Chicago

Co-authored papers 1

Angela M Gronenborn

University of Pittsburgh

Co-authored papers 1

Iain D Campbell

University of Oxford

Co-authored papers 1

1 - 11

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