Stress-dependent Flexibility of a Full-length Human Monoclonal Antibody: Insights from Molecular Dynamics to Support Biopharmaceutical Development

Straightforward method for calibration of mechanistic cation exchange chromatography models for industrial applications

(2020) David Saleh et al.   BIOTECHNOLOGY PROGRESS

The Molten Globule, and Two-State vs. Non-Two-State Folding of Globular Proteins

(2020) Kunihiro Kuwajima   Biomolecules

Selection of immunoglobulin elbow region mutations impacts interdomain conformational flexibility in HIV-1 broadly neutralizing antibodies

(2019) Rory Henderson et al.   Nature Communications

Adaption of human antibody λ and κ light chain architectures to CDR repertoires

(2019) Rob van der Kant et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Computer‐based engineering of thermostabilized antibody fragments

(2019) Jiwon Lee et al.   AICHE JOURNAL

Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides

(2018) Dheeraj S. Tomar et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of the Hydrogen Peroxide–Induced Methionine Oxidation Propensity in Monoclonal Antibodies

(2018) Neeraj J. Agrawal et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Antibodies to watch in 2018

(2018) Hélène Kaplon et al.   mAbs

Role of framework mutations and antibody flexibility in the evolution of broadly neutralizing antibodies

(2018) Victor Ovchinnikov et al.   eLife

In Silico Prediction of Diffusion Interaction Parameter (kD), a Key Indicator of Antibody Solution Behaviors

(2018) Dheeraj S. Tomar et al.   PHARMACEUTICAL RESEARCH

Rational optimization of a monoclonal antibody for simultaneous improvements in its solution properties and biological activity

(2018) Sandeep Kumar et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Thermal stability of single-domain antibodies estimated by molecular dynamics simulations

(2018) Gert-Jan Bekker et al.   PROTEIN SCIENCE

Prediction and Reduction of the Aggregation of Monoclonal Antibodies

(2017) Rob van der Kant et al.   JOURNAL OF MOLECULAR BIOLOGY

Biopharmaceutical Informatics: supporting biologic drug development via molecular modelling and informatics

(2017) Sandeep Kumar et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Quantifying the Risks of Asparagine Deamidation and Aspartate Isomerization in Biopharmaceuticals by Computing Reaction Free-Energy Surfaces

(2017) Nikolay V. Plotnikov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In-silico prediction of concentration-dependent viscosity curves for monoclonal antibody solutions

(2017) Dheeraj S. Tomar et al.   mAbs

Next generation antibody drugs: pursuit of the 'high-hanging fruit'

(2017) Paul J. Carter et al.   NATURE REVIEWS DRUG DISCOVERY

Principles for computational design of binding antibodies

(2017) Dror Baran et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Dynamics Simulation of the Influenza A(H3N2) Hemagglutinin Trimer Reveals the Structural Basis for Adaptive Evolution of the Recent Epidemic Clade 3C.2a

(2017) Masaru Yokoyama et al.   Frontiers in Microbiology

Generation and characterization of cross neutralizing human monoclonal antibody against 4 serotypes of dengue virus without enhancing activity

(2017) Subenya Injampa et al.   PeerJ

Rapid and accurate in silico solubility screening of a monoclonal antibody library

(2017) Pietro Sormanni et al.   Scientific Reports

Functional and conformational transitions of mevalonate diphosphate decarboxylase from Bacopa monniera

(2016) Shakeel Abbassi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Both Reversible Self-Association and Structural Changes Underpin Molecular Viscoelasticity of mAb Solutions

(2016) Prasad S. Sarangapani et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Trends in clinical success rates

(2016) Katarzyna Smietana et al.   NATURE REVIEWS DRUG DISCOVERY

Critical Examination of the Colloidal Particle Model of Globular Proteins

(2015) Prasad S. Sarangapani et al.   BIOPHYSICAL JOURNAL

Modeling the Oxidation of Methionine Residues by Peroxides in Proteins

(2015) Naresh Chennamsetty et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Rational design of viscosity reducing mutants of a monoclonal antibody: Hydrophobicversuselectrostatic inter-molecular interactions

(2015) Pilarin Nichols et al.   mAbs

Structure of full-length human anti-PD1 therapeutic IgG4 antibody pembrolizumab

(2015) Giovanna Scapin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Structure of full-length human anti-PD1 therapeutic IgG4 antibody pembrolizumab

(2015) Giovanna Scapin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Targeted purification development enabled by computational biophysical modeling

(2014) Francis K. Insaidoo et al.   BIOTECHNOLOGY PROGRESS

Molecular Dynamics Simulation of the Crystallizable Fragment of IgG1—Insights for the Design of Fcabs

(2014) Balder Lai et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Concentration Dependent Viscosity of Monoclonal Antibody Solutions: Explaining Experimental Behavior in Terms of Molecular Properties

(2014) Li Li et al.   PHARMACEUTICAL RESEARCH

In silico selection of therapeutic antibodies for development: Viscosity, clearance, and chemical stability

(2014) Vikas K. Sharma et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A fully atomistic computer simulation study of cold denaturation of a β-hairpin

(2014) Changwon Yang et al.   Nature Communications

Probing antibody internal dynamics with fluorescence anisotropy and molecular dynamics simulations

(2013) Ekaterine Kortkhonjia et al.   mAbs

Consequences of glycan truncation on Fc structural integrity

(2013) Patrick M Buck et al.   mAbs

Temperature and pressure denaturation of chignolin: Folding and unfolding simulation by multibaric-multithermal molecular dynamics method

(2013) Hisashi Okumura   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Impact of deglycosylation and thermal stress on conformational stability of a full length murine igG2a monoclonal antibody: Observations from molecular dynamics simulations

(2013) Xiaoling Wang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Amyloid fibrillation in native and chemically-modified forms of carbonic anhydrase II: Role of surface hydrophobicity

(2012) Ali Es-haghi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Insights into the potential aggregation liabilities of the b12 Fab fragment via elevated temperature molecular dynamics

(2012) P. M. Buck et al.   PROTEIN ENGINEERING DESIGN & SELECTION

Thermal Induction of an Alternatively Folded State in Human IgG-Fc

(2011) Daniel Kanmert et al.   BIOCHEMISTRY

Development of high concentration protein biopharmaceuticals: The use of platform approaches in formulation development

(2011) Nicholas W. Warne   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Markov State Model Reveals Folding and Functional Dynamics in Ultra-Long MD Trajectories

(2011) Thomas J. Lane et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering the variable region of therapeutic IgG antibodies

(2011) Tomoyuki Igawa et al.   mAbs

Increasing the Potency and Breadth of an HIV Antibody by Using Structure-Based Rational Design

(2011) R. Diskin et al.   SCIENCE

Folding and binding cascades: Dynamic landscapes and population shifts

(2010) Sandeep Kumar et al.   PROTEIN SCIENCE

Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage miniprotein

(2010) Ryan Day et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Dynameomics: A Comprehensive Database of Protein Dynamics

(2010) Marc W. van der Kamp et al.   STRUCTURE

Dynameomics: mass annotation of protein dynamics and unfolding in water by high-throughput atomistic molecular dynamics simulations

(2008) D. A.C. Beck et al.   PROTEIN ENGINEERING DESIGN & SELECTION