| scholarly article | Q13442814 |
| P2093 | author name string | Jana K Shen | |
| Jason A Wallace | |||
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| P433 | issue | 8 | |
| P921 | main subject | molecular dynamics simulation | Q901663 |
| P304 | page(s) | 2617-2629 | |
| P577 | publication date | 2011-07-01 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange | |
| P478 | volume | 7 |
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| Q99606576 | Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors |
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| Q37701323 | Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation |
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| Q47213633 | Effects of pH and Salt Concentration on Stability of a Protein G Variant Using Coarse-Grained Models |
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| Q41628681 | Fusing Sensor Paradigms to Acquire Chemical Information: An Integrative Role for Smart Biopolymeric Hydrogels. |
| Q90987028 | GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations |
| Q89289610 | Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis |
| Q47842925 | Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation |
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| Q93058867 | How Electrostatic Coupling Enables Conformational Plasticity in a Tyrosine Kinase |
| Q99552294 | How mu-Opioid Receptor Recognizes Fentanyl |
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| Q34300732 | Recent development and application of constant pH molecular dynamics |
| Q35128812 | Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion |
| Q37624498 | Self-assembly and bilayer-micelle transition of fatty acids studied by replica-exchange constant pH molecular dynamics |
| Q36369499 | The N-Terminal Domain of Ribosomal Protein L9 Folds via a Diffuse and Delocalized Transition State |
| Q30353028 | The pH dependence of flavivirus envelope protein structure: insights from molecular dynamics simulations. |
| Q47751191 | The role of catalytic residue pKa on the hydrolysis/transglycosylation partition in family 3 β-glucosidases |
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| Q36697198 | Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids |
| Q36135335 | Unraveling A Trap-and-Trigger Mechanism in the pH-Sensitive Self-Assembly of Spider Silk Proteins |
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| Q36420894 | pH-Responsive Self-Assembly of Polysaccharide through a Rugged Energy Landscape |
| Q36697118 | pH-dependent dynamics of complex RNA macromolecules |
| Q37340971 | pH-replica exchange molecular dynamics in proteins using a discrete protonation method |
| Q40563969 | pH-sensitive residues in the p19 RNA silencing suppressor protein from carnation Italian ringspot virus affect siRNA binding stability |
| Q39991401 | pKa determination of histidine residues in α-conotoxin MII peptides by 1H NMR and constant pH molecular dynamics simulation |
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